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Charu Sonkar, Vaishnavi Hase, Durba Banerjee, Awanish Kumar, Rajesh Kumar, Hem C. Jha
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0247

Abstract:
For survivors of the COVID-19 disease, defeating the virus is just the beginning of a long road to recovery. The virus’s inducibility and catastrophic effects are distributed in multiple organs. The induction of cytokine storms in COVID-19 patients is due to the interaction of the SARS-CoV-2 virus and the host receptor, leading to various immunopathological consequences that might eventually lead to death. So far, it has hit tons of people across the world, but there is still no effective treatment. Patients facing the complications of COVID-19 after recovering have shown extensive clinical symptoms similar to previously circulating coronaviruses. Previous knowledge, and literature have opened up ways to treat this disease and manage post-COVID-19 complications, which poses a severe challenge to health system globally and may exacerbate the fragmentation of diseases. The use of steroids, as a treatment, showed various health problems and side-effects in COVID-19 patients. This review substantially discusses various post-COVID-19 complications observed, adjunctive therapies used along with common COVID-19treatment and spotlighted their side effects and consequences. This review provides latest literature on COVID-19 which emphasizes the subsequent complications in various organs, side-effects of drug, and alternative regimes that were used to treat COVID-19.
Jose Ignacio Varillas, Kangfu Chen, Pablo Dopico, Jinling Zhang, Thomas J. George, Z. Hugh Fan
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0229

Abstract:
The analysis of circulating tumor cells (CTCs) is important for cancer diagnosis and prognosis. Microfluidics has been employed for CTC analysis due to their scaling advantages and high performance. However, pre-analytical methods for CTC sample preparation are often combined with microfluidic platforms because a large sample volume is required to detect extremely rare CTCs. Among pre-analytical methods, Ficoll-Paque™, OncoQuick™, and RosetteSep™ are commonly used to separate blood cells of interest. To compare their performance, we spiked L3.6pl pancreatic cancer cells into healthy blood samples, then employed each technique to prepare blood samples, followed by using a microfluidic platform to capture and detect L3.6pl cells. We found these three methods have similar performance, though the slight edge of RosetteSep™ over Ficoll-Paque™ is statistically significant. We also studied the effects of the tumor cell concentrations on the performance of the frequently used Ficoll-Paque™ method. Furthermore, we examined the repeatability and variability of each pre-analytical technique and the microfluidics-enabled detection. This study will provide researchers and clinicians with comparative data that can influence the choice of sample preparation method, help estimate CTC loss in each pre-analytical method, and correlate the results of clinical studies that employ different techniques.
Jacqueline Farrell,
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0182

Abstract:
This paper is a personal account of the inception and work of the award-winning McGill Chemistry Outreach Group by two of its founding members. This team of graduate students, staff and faculty helps promote science literacy, curiosity and critical thinking, while making chemistry accessible to the public. The McGill Chemistry Outreach Group also serves as a good example of how to prepare students and staff in communicating chemistry to the public through formal training. In doing so, outreach is beginning to be defined not only in terms of its obvious impact on members of the public, but also as an explicit part of a student’s professional training.
, Hui Liang, Chengxia Miao, Xiaozheng Lan, Ping Qian
Canadian Journal of Chemistry pp 1-9; https://doi.org/10.1139/cjc-2021-0174

Abstract:
The mechanism for DMAP-promoted [4 + 2]-annulation of prop-2-ynylsulfonium with isatoic anhydride is investigated using the M06-2X functional. The reaction comprises isomerization of prop-2-ynylsulfonium in stage 1. Stage 2 includes DMAP-promoted deprotonation, nucleophilic addition, ring opening, and decarboxylation. Three steps of intramolecular cycloaddition, DMAP-promoted protonation, and dealkylation occur in stage 3, generating methylated DMAP and neutral thioether, which undergo double-bond isomerization to yield 3-methylthio-4-quinolone. The ability of DMAP to promote the reaction lies in the barrier decrease for alkyne isomerization, deprotonation/protonation of allenes, and dealkylation as effective bases for transferring protons and methyl groups. The roles of prop-2-ynylsulfonium and isatoic anhydride were demonstrated to be C2 and C4 synthons via Multiwfn analysis on the frontier molecular orbital. An alternative path was also confirmed by the Mayer bond order of the vital transition states.
Cade J. Meiss, Paige J. Bothwell,
Canadian Journal of Chemistry, Volume 100, pp 18-24; https://doi.org/10.1139/cjc-2021-0180

Abstract:
Recent recognition of the soluble form of the amyloid-beta (Aβ) peptide as a neurotoxic agent in Alzheimer’s disease (AD) has spurred the development of agents to target this species. Because Aβ is known to chelate metal ions in solution, metal-based therapeutics are uniquely suited to exploit this affinity, where coordination to Aβ has been shown to impact the neurotoxicity of the peptide. Ruthenium(II)–arene complexes are unique candidates for evaluation, as one face of the molecule is blocked by the hydrophobic arene ring, while coordination to the Aβ peptide can occur on the other side of the molecule. We have prepared and evaluated two Ru(II)–arene complexes with chelating quinoline-based ligands, Ru1 and Ru2, for their respective anti-amyloid abilities. Although both complexes decreased the aggregation of soluble Aβ, Ru1 displayed promise in disrupting formed aggregates of the peptide. These findings represent an exciting new avenue for therapeutic development in AD, where both sides of the aggregation equilibrium are affected.
Birendra Nath Mahato, , J. Aravind Kumar, G. Yogalakshmi
Canadian Journal of Chemistry, Volume 100, pp 46-54; https://doi.org/10.1139/cjc-2021-0151

Abstract:
4-Hydroxy-2H chromenes are fused benzopyran rings, an important class of biologically active compounds that are widely used as antibacterial, antiviral, antitumor, and anticancer agents. In this paper, we report the synthesis of 4-hydroxy-2H chromenes using two catalysts: (i) ZnO nanoparticles and (ii) mesoporous ZnO/AlSBA-15(7). The ZnO nanoparticle catalyst was prepared using leaf extract, and ZnO/AlSBA-15(7) catalysts were prepared by a wet chemical route. All catalysts were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), Fourier transform infrared (FTIR) spectroscopy, and N2 sorption techniques. The catalytic activity of the synthesized catalyst was evaluated in a one-pot reaction using aromatic aldehyde and coumarin and was found to have a maximum yield of 81% at 80 °C, with a catalyst dose of 10 mmol %, and in a time limit of 4 h.
, Ricardo Reyes-Chilpa, Christopher K. Jankowski, Fleur Gagnon, Simón Hernández-Ortega, Eduardo Díaz-Torres
Canadian Journal of Chemistry, Volume 100, pp 25-34; https://doi.org/10.1139/cjc-2021-0163

Abstract:
The tropical tree Calophyllum brasiliense Cambess. (Clusiaceae) grows in rain forests from Brazil to Mexico. Its leaves, as well as those of other Calophyllum species, are rich sources of chromanone acids, such as apetalic acid, isoapetalic acid, and their derivatives. Apetalic acid has shown significant antimycobacterial activity. The biological activity of apetalic acid has been related to the configuration of three asymmetric centers and the stereochemistry of the molecule; however, the C-19 configuration in the acidic side chain has not been fully resolved. For this reason, the unequivocal determination of the absolute configuration by means of X-ray crystallography in a sample of unique homogeneous apetalic acid stereoisomer was the most important point to start this study. Chiral amides were prepared using the carboxyl group. We determined the C-19 stereochemistry of apetalic acid and its specific chiral derivatives using NMR, X-ray diffraction, and molecular mechanics. Finally, we observed that steric hindrance in the side chain of apetalic acid leads to restriction of rotation around the pivotal linkage C-10–C-19, establishing chiral centers at C2(R), C3(S), and C19(R). We were able to separate the derivatives of these two high-rotatory-barrier conformers of apetalic acid by forming diastereoisomeric amides with phenylglycine methyl ester having a chiral center at C-2′. Our results confirmed the existence of atropisomerism in the apetalic acid molecule.
Khue Nguyen,
Canadian Journal of Chemistry pp 1-8; https://doi.org/10.1139/cjc-2021-0203

Abstract:
Defects, both native and extrinsic, critically determine functional properties of metal oxides. Gallium oxide has recently gained significant attention for its promise in microelectronics, owing to the unique combination of conductivity and high breakdown voltage, and solid-state lighting, owing to the strong photoluminescence in the visible spectral region. These properties are associated with the presence of native defects that can form both donor and acceptor states in Ga2O3. Recently, Ga2O3 nanocrystal synthesis in solution and optical glasses has been developed, allowing for a range of new applications in photonics, lighting, and photocatalysis. This review focuses on the structure and properties of Ga2O3 nanocrystals with a particular emphasis on the electronic structure and interaction of defects in reduced dimensions and their role in the observed photoluminescence properties. In addition to native defects, the effect of selected external impurities, including lanthanide and aliovalent dopants, and alloying on the emission properties of Ga2O3 nanocrystals are also discussed.
, YaoTing Zhang, Yu-Syuan Lin,
Canadian Journal of Chemistry pp 1-8; https://doi.org/10.1139/cjc-2021-0085

Abstract:
Thymine-1-acetic acid (TAA) is a modified nucleobase often used to add thymine functionality to materials. This study reports the Raman band assignments for TAA by comparing its experimental and density functional theory (DFT) simulated Raman spectra. Further comparison of experimental surface-enhanced Raman spectroscopy (SERS) of TAA on silver nanoparticles (Ag NPs) with simulated spectra of various complexes of xAg+ (x = 1, 2, or 3) and TAA reveals its likely adsorption orientation on the Ag NPs. This is one of the few studies that has achieved reasonably accurate simulation of SERS by employing multiple unconnected Ag+ ions, which could represent a compromise between a single atom or ion on one hand and a computationally expensive cluster on the other.
Devesh K. Pathak, D Dayanand, O P Thakur,
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0302

Abstract:
Different advanced techniques including Raman area mapping and Raman thermal imaging has been used to investigate various properties of large area iron oxide thin films deposited by spray pyrolysis, on a large area of crystalline silicon substrates under controlled external parameters. Morphological studies reveal that the obtained films acquire lateral faceted crystalline structure of iron oxide. The Raman and SEM images, in unison, confirm the presence and large area distribution of the nano crystals of Fe2O3 phase. Thermal Raman imaging reveals that the obtained iron oxide thin films are robust and thus can be used for appropriate technological applications like electromagnetic shielding.
Deepika Maliwal, , Vikas Telvekar
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0238

Abstract:
Diabetes is a major health issue that half a billion people affected worldwide. It is a serious, long-term medical condition majorly impacting the lives and well-being of individuals, families, and societies at large. It is amongst the top 10 diseases responsible for the death amongst adults with an expected rise to 10.2% (578 million) by 2030 and 10.9% (700 million) by 2045. The carbohydrates absorbed into the body are hydrolyzed by pancreatic α-amylase and other enzymes, human α-glucosidase. The α-amylase and α-glucosidase are validated therapeutic targets in the treatment of Type II diabetes (T2DM) as they play a vital role in modulating the blood glucose post meal. Herein, we report novel and diverse molecules as potential candidates, with predicted affinity for α-amylase and α-glucosidase. These molecules have been identified via hierarchical multistep docking of small molecules database with the estimated binding free energies. A Glide XP Score cutoff −8.00 kcal/mol was implemented to filter out non potential molecules. Four molecules viz. amb22034702, amb18105639, amb17153304, and amb9760832 have been identified after an exhaustive computational study involving, evaluation of binding interactions and assessment of the pharmacokinetics and toxicity profiles. The in-depth analysis of protein– ligand interactions was performed using a 100ns molecular dynamics (MD) simulation to establish the dynamic stability. Furthermore MM-GBSA based binding free energies were computed for 1000 trajectory snapshots to ascertain the strong binding affinity of these molecules for α-amylase and αglucosidase. The identified molecules can be considered as promising candidates for further drug development through necessary experimental assessments.
Aafaq A. Tantray, Nitin R. Rode, Sandesh S. Shinde, Vinod Nandre, Kisan M. Kodam,
Canadian Journal of Chemistry pp 1-11; https://doi.org/10.1139/cjc-2021-0147

Abstract:
Ionic liquids (ILs) have remarkable properties and applications in many areas of science. Phosphonium ILs have become important because of their unique chemical and thermal stabilities. The present work is focused on the synthesis, characterisation, physicochemical properties, and microbial toxicity assessment of phosphonium ILs bearing seven different fatty acid anions. The structures of the synthesised ILs were confirmed by 1H and 13C nuclear magnetic resonance (NMR) and FTIR spectroscopy. Physicochemical properties such as density and viscosity of pure ILs were measured at temperatures ranging from 298.15 to 313.15 K. The experimental density decreased, whereas the viscosity increased with an increasing number of carbon atoms in the anion. The derived properties were also found to be anion dependent. The thermal decomposition temperature was investigated by TGA. Subsequently, the toxicity profile of the ILs was determined for selected Gram positive and Gram negative bacteria and some species of fungi in terms of minimum inhibitory concentrations (MIC). The results show that the antimicrobial activities of the ILs are strongly related to the structures of the ILs, where an increase in toxicity was observed with increasing alkyl group chain length of the fatty acid anion.
, Nabieh Farhami, Behrooz Jannat, Samaneh Farrokhzadeh, Habib Razmi
Canadian Journal of Chemistry, Volume 99, pp 956-963; https://doi.org/10.1139/cjc-2021-0045

Abstract:
In the present study, for the first time, walnut bloom (WB) powder was used as a natural and economic sorbent for the removal of methylene blue (MB) from an aqueous solution. This new biosorbent was characterized using the following techniques: scanning electron microscopy (SEM), X-ray diffraction (XRD), COHNS, BET (Brunauer–Emmett–Teller) analysis, and Fourier transform infrared (FTIR) spectroscopy. MB removal efficiency and its adsorption onto WB powder were tested in a batch system by varying parameters such as initial dye concentration, contact time, pH, temperature, and dosage of biosorbent in which the removal percentages of ∼92% was achieved under the optimum conditions. Equilibrium data and adsorption isotherms fit well with the Langmuir model (R2 = 0.999, 0 < RL< 1) with a maximum monolayer adsorption capacity of 46 mg g−1. The chemical kinetics of MB adsorption followed the pseudo second-order model. Also, the magnitude of thermodynamic functions identified the removal of MB. ΔH° of –7.32 kJ mol−1 and ΔS° of –4.32 kJ mol−1 indicated the spontaneity, exothermicity, and favorability of the adsorption process at room temperature.
, Xin Zhang, Bo Ren, Xiaodong Yang
Canadian Journal of Chemistry, Volume 99, pp 983-990; https://doi.org/10.1139/cjc-2021-0030

Abstract:
Porphyrin-based photosensitizers are conventional photodynamic agents that are used clinically. However, their clinical applications have been overshadowed by poor water solubility. In addition, they have weak tumor selectivity, which may cause undesirable side effects. The preparation of novel porphyrin derivatives has been explored for potential applications in photodynamic therapy (PDT). To achieve this goal, lactose-conjugated porphyrin nanoparticles (Lac-Por NPs) have been synthesized and characterized. PDT with Lac-Por NPs exhibited tumor-specific cytotoxicity in lactose receptor-overexpressing HepG2 cells in vitro and in vivo. In summary, we designed and synthesized lactose conjugate porphyrins with enhanced water solubility and tumor selectivity. This work expands the application range of porphyrin-based photosensitizers for cancer treatment.
Hamed Ghanbari, Katherine N. Robertson, , Ebrahim Soleimani
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0234

Abstract:
N-heterocyclic carbenes [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene 1a (IMes) or 1,3-bis(2,6-di-iso-propylphenyl)imidazolidene 1b (SIPr)] react with the polarized alkenes 2 and 4 to form the crystalline betaines 3a, 3b and 5a. Furthermore, a one-pot reaction between an aldehyde, malonitrile, and an imidazolium salt of an N-heterocyclic carbene has been developed for the efficient preparation of betaine 5a without isolation of the free carbene. Full characterization data, including X-ray crystal structures, is reported for the three synthesized betaines. The structures of the betaines 3a, 3b and 5a shed new light on the initial products formed in the reactions between N-heterocyclic carbenes and compounds containing polarized double bonds.
Chandra Kant Bhardwaj, Suraj Prakash, Anjana Kumari Bhardwaj
Canadian Journal of Chemistry, Volume 99, pp 942-949; https://doi.org/10.1139/cjc-2021-0042

Abstract:
The intermolecular interaction between the constituent components of liquid mixtures can be revealed by ultrasonic analysis. In the present study, interaction of nitrazepam with methyl alcohol has been studied and presented using ultrasonic tools. The investigation involves calculation of ultrasonic velocity (υ), density (ρ), viscosity (η), and the associated derived parameters. The specific acoustic impedance (Z), isentropic compressibility (β), relaxation time (τ), intermolecular free length (Lf), and solvation number (Sn) are calculated to reveal the interaction information. The solvent–solvent and solute–solvent interaction between nitrazepam and alcohol molecules is considered. To see the impact of nitrazepam with alcohol in an ordinary day to day scenario, the investigation was carried out under normal temperature (303–313 K) and pressure conditions. The results indicate increased molecule association of nitrazepam in the presence of alcohol. This study suggests the presence of a synergistic depressants effect when nitrazepam is used with alcohol.
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0187

Abstract:
Slow condensed phase diffusion in organic aerosol particles can impede many chemical and physical processes associated with atmospheric aerosol (e.g. gas-particle equilibrium partitioning). The characteristic times associated with these high viscosity particles are typically modelled using a concentration-dependent diffusivity within a purely Fickian framework. In that model, the medium in which diffusion is taking place is treated as being inviscid as far as mass transport is concerned. In this report, we investigate the validity of assuming that the viscosity is equal to zero by using a transport model that includes viscous pressure gradients. It is found that the effect of viscosity is negligible for particles with radii that are larger than 100 nm but, below that radius, it can delay water uptake and loss by orders of magnitude for physically realistic viscosities. However, if the Stokes-Einstein relation is obeyed then, even for nanosized particles, viscosity can be ignored. In addition to numerical calculations, a dimensionless Deborah number is defined that indicates the significance of Fickian diffusion compared to the rheological response during water transport.
Maxwell Goldman,
Canadian Journal of Chemistry pp 1-9; https://doi.org/10.1139/cjc-2021-0100

Abstract:
Crystallization of DNL-6, a silicoaluminophosphate (SAPO) based molecular sieve with the RHO topology, was investigated under both the hydrothermal synthesis (HTS) and dry-gel conversion (DGC) conditions. Crystallization of DNL-6 under the HTS conditions is rather fast. But a combination of crystallization under the DGC conditions and reducing reaction temperature slow down the reactions, allowing for intermediates to be captured. Under the DGC conditions, DNL-6 crystallizes through a semi-crystalline layered phase. The nature of this intermediate is aluminophosphate (AlPO) rather than SAPO with most P atoms having a local environment of P(–O–Al)3(OH). The surfactant (cetyltrimethylammonium chloride) used for synthesis appears to be part of the layered intermediate. Si is directly incorporated in the DNL-6 framework via SM II mechanism when the semi-crystalline AlPO phase is transforming to DNL-6 with the assistance of a very small amount of water. Both the structure directing agent and the surfactant play a role in the formation of DNL-6, as they were found within the final synthesized products. SEM data show that hydrothermal synthesis produces a much more crystalline product. The facts that the semi-crystalline layered phase was also observed in the powder X-ray diffraction patterns of the solid samples obtained under the HTS conditions and that the evolution of the local structure around P and Al in the intermediate phases are similar imply that under the reaction conditions employed in the present study, the formation pathways of DNL-6 under the HTS and DGC conditions appear to have some similarities.
Fatemeh Dordahan,
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0239

Abstract:
4-(tert-Butyl)-2-trityl-6-(di-(2-picolyl)amine)phenol, LH, was prepared from paraformaldehyde, 4-(tert-butyl)-2-tritylphenol and di-(2-picolyl)amine. Reaction with Zn(N(SiMe3)2)2 gave LZnN(SiMe3)2. The complex was shown by X-ray diffraction study, variable temperature NMR and DFT calculations to coordinate only one pyridine ligand, which allows for fast and facile complex isomerisation. LZnN(SiMe3)2 was active in rac-lactide polymerization, but in contrast to previous complexes of this type did not show any evidence for isotactic monomer enchainment via a catalytic-site mediated chain-end control mechanism. Addition of alcohol led to increased activity, but the complex was unstable in the presence of free alcohol.
Oluwatoyin Enitan Jegede, Nafisul Haque, Andrew M. Mullis, Robert F. Cochrane
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0228

Abstract:
Arc melted and drop tube processed Cu – 68.5 at. % Co alloy has been subjected to differential thermal analysis (DTA). The liquidus temperature determined from the DTA curves in the arc melt sample (1664 K) was found to be close to phase diagram estimate of 1662 K. In contrast as a result of liquid phase separation in the drop tube samples, the values obtained in the powders were much lower mainly because the compositions of the demixed phases vary from that of the parent melt. The liquidus temperature of the 850 + μm powders was 1632 K while that of the < 38 μm sieve size powder was 1616 K. This variance is due to the asymmetric nature of the metastable phase diagram of the system.
Qing Huang, Qiao Li, Hai-Li Zhang, Wei Zhu, Wen-Juan Qu, Qi Lin, Hong Yao, You-Ming Zhang, Tai-Bao Wei
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0244

Abstract:
We synthesize and develop 1,3-dihydro-2H-imidazo[4,5-b]phenazine-2-thione as a ratiometric chemosensor for recognition of Hg2+ in DMSO/H2O (v/v = 9:1) binary solution. We rationally introduce the phenazine imidazole group as fluorophore and the thione moiety as recognition site to bind Hg2+. Interestingly, the chemosensor shows ultrasensitive response for Hg2+ and the lowest limit of detection is 0.167 nM. In addition, it can also separate Hg2+ from aqueous solution with excellent ingestion capacity, and the adsorption ratio is up to 96%. Furthermore, ion test strips based on the chemosensor are fabricated to conveniently and efficiently detect Hg2+.
Chanchal Rani, Manushree Tanwar, Tanushree Ghosh, Suchita Kandpal, Devesh K. Pathak, Maxim Yu. Maximov,
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0190

Abstract:
Effect of oxidizer, present in the etching solution, on the surface morphology and microstructure obtained after porosification of p-type silicon wafer using metal assisted chemical etching has been studied here. The morphologies of Si wafers porosified using two different solutions namely HF/ H2O2 and HF/KMnO4 have been compared to establish how either of the oxidizers (H2O2 or KMnO4) should be chosen depending on the desired application. The comparative study reveals that either parallel pores with wire like structures or interconnected pores with cheese like structures can be obtained when H2O2 or KMnO4 respectively are chosen. Careful analysis of SEM images has been carried out using ImageJ to establish that samples prepared using KMnO4 are more porous due to aggressive etching. Additionally, experimental and theoretical Raman spectroscopic studies have been utilized to study the presence of low dimensional Si nanostructures of a few nanomaters size at the microscopic level in the porosified silicon.
Tyler A. Morhart, Kaiyang Tu, Stuart Read, Scott M Rosendahl, Garth Wells, Sven Achenbach,
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0183

Abstract:
The successful use of a microband electrode printed on a silicon internal reflection element to perform time resolved infrared spectroscopy is described. Decreasing the critical dimension of the microband electrode to several hundred micrometers provides a sub-microsecond time constant in a Kretschmann configured spectroelectrochemical cell. The high brilliance of synchrotron sourced infrared radiation has been combined with a specially designed horizontal attenuated total reflectance (ATR) microscope to focus the infrared beam on the microband electrode. The first use of a sub-microsecond time constant working electrode for ATR surface enhanced infrared absorption spectroscopy (ATR-SEIRAS) is reported. Measurements show that the advantage afforded by the high brilliance of the synchrotron source is at least partially offset by increased noise from the experimental floor. The test system was the potential induced desorption of an adsorbed monolayer of 4-methoxypyridine as measured using step-scan interferometry. Based on diffusion considerations alone, the expected time scale of the process was less than 10 microseconds but was experimentally measured to be three orders of magnitude slower. A defect-mediated dissolution of the condensed film is speculated to be the underlying cause of the unexpected slow kinetics.
Runjhun Saran, Kyle A. Piccolo, Yanping He, Yongqiang Kang, Po-Jung Jimmy Huang, Chunying Wei, Da Chen, , Juewen Liu
Canadian Journal of Chemistry, Volume 99, pp 860-866; https://doi.org/10.1139/cjc-2021-0024

Abstract:
Recently, a Na+-binding aptamer was reported to be embedded in a few RNA-cleaving DNAzymes, including NaA43, Ce13d, and NaH1. The Na+ aptamer consists of multiple GG stretches, which is a prerequisite for the formation of G-quadruplex (G4) structures. These DNAzymes require Na+ for activity but show no activity in the presence of K+ or other metal ions. Given that DNA can selectively bind K+ by forming a G4 structure, this work aims to answer whether this Na+ aptamer also uses a G4 to bind Na+. Through comparative ThT fluorescence spectrometry studies, while a control G4 DNA exhibited notable fluorescence enhancement up to 5 mM K+ with a Kd of 0.28 ± 0.06 mM, the Ce13d DNAzyme fluorescence was negligibly perturbed with similar concentrations of K+. Opposed to this, Ce13d displayed specific remarkable fluorescence decrease with low millimolar concentrations of Na+. NMR experiments at two different pH values suggest that Ce13d adopts a significantly different conformation or equilibrium of conformations in the presence of Na+ versus K+ and has a more stable structure in the presence of Na+. Additionally, absence of characteristic G4 peaks in one-dimensional 1H NMR suggest that G4 is not responsible for the Na+ binding. This hypothesis is confirmed by the absence of characteristic peaks in the CD spectra of this sequence. Therefore, we concluded that the aptamer must be selective for Na+ and that it binds Na+ using a structural element that does not contain G4.
Canadian Journal of Chemistry, Volume 99, pp 851-859; https://doi.org/10.1139/cjc-2020-0506

Abstract:
The laboratory is an essential element in the teaching and learning of chemistry, but it is challenging to provide this when delivering courses and programs online or at a distance. Studies have repeatedly shown that alternate laboratory modes can lead to equivalent student performance when compared with in-person experiences. In this literature review, we will examine five modes of laboratory delivery (i.e., face-to-face, virtual, remote control, home-study kits and, to a lesser extent, self-guided field trips) that may be considered in providing quality practical laboratory activities to support online studies. Each mode brings its own particular strengths and weaknesses and can be used individually or in combination. The selection and integration of those modes, which is driven by learning outcomes and other factors, will be examined as part of the design process. Finally, future laboratory design will certainly include new technologies, but potentially also elements like open educational resources, learning analytics, universal design, and citizen science.
Haifeng Tian, Xing Yang, Haizhou Tian, , Xiaojun Guo, Xiaohua Tang
Canadian Journal of Chemistry, Volume 99, pp 874-880; https://doi.org/10.1139/cjc-2021-0095

Abstract:
H-ZSM-5 zeolites are successfully synthesized within 1 h with an organic template free system by the seed-assisted method. The synthetic method not only reduces the production cost of H-ZSM-5 zeolite, but also decreases the environmental pollution produced compared with that of the conventional synthesis process. Characterization by SEM, XRD, N2 adsorption–desorption, NH3-TPD, and Py-IR confirms that the H-ZSM-5 product has a high crystallinity and reveals that the rapid synthesis process is in accordance with the seed surface crystallization mechanism. To improve the aromatic selectivity on the H-ZSM-5 zeolite, different concentrations of Mo and Zn catalysts were prepared by incipient wetness impregnation and the ion-exchange method. Mo-Zn/H-ZSM-5-SAS-1 h have similar catalytic lifetimes and higher selectivity of paraxylene in aromatic products compared with Mo-Zn/H-ZSM-5-seed in the reaction of methanol to aromatic. However, the catalytic lifetime of 6%Mo/H-ZSM-5-SAS-1 h is shorter than that of the 6%Mo/H-ZSM-5-seed catalyst in methane to benzene reaction under the same reaction conditions.
Ying Liu, Mengyu Zhu, Yadong Hu, Yijun Zhao, Chengzhu Zhu
Canadian Journal of Chemistry, Volume 99, pp 867-873; https://doi.org/10.1139/cjc-2021-0028

Abstract:
The photochemical reactions between 1-naphthol (1-NP) and the superoxide anion radical (O2•–) were investigated in detail by using 365 nm UV irradiation. The results showed that the conversion rate of 1-NP decreased with the increase of the initial concentration of 1-NP, whereas by increasing the pH and riboflavin concentration, the photochemical reaction was accelerated. The second-order reaction rate constant was estimated to be (3.64 ± 0.17) × 108 L mol−1 s−1. The major photolysis products identified by using gas chromatography – mass spectrometry (GC–MS) were 1,4-naphquinone and 2,3-epoxyresin-2,3-dihydro-1,4-naphquinone, and their reaction pathways were also discussed. An atmospheric model showed that both the bulk water reaction and the heterogeneous surface reaction deserve attention in atmospheric aqueous chemistry.
, Ahmed E.M. Mekky
Canadian Journal of Chemistry, Volume 99, pp 900-909; https://doi.org/10.1139/cjc-2021-0121

Abstract:
In the current study, we reported the tandem synthesis of two series of arene-linked pyrimidinone hybrids with related fused thieno[2,3-b]pyridine moiety. The target hybrids were prepared, in moderate to excellent yields, by the reaction of a ternary mixture of the appropriate of 3-aminothieno[2,3-b]pyridine-2-carboxylate, DMF-DMA, and a series of aryl amines in dioxane at 110 °C for 8 h. The antibacterial activity of the new hybrids was estimated against six susceptible ATCC strains. Hybrids 5g and 7g, linked to a sulfonamide unit, showed the best efficacy against S. aureus and E. faecalis strains with minimum inhibitory concentration (MIC) values of 1.7–1.8 μM, which exceed ciprofloxacin. Furthermore, some of new hybrids were examined as potential inhibitors of four different MRSA and VRE strains. Hybrids 5g and 7g demonstrated more potent efficacy than linezolid against MRSA strains with MIC values of 3.6/3.4 and 1.8/1.7 μM against ATCC:33591 and ATCC:43300 strains, respectively. The prior hybrids displayed a comparable efficacy with linezolid against VRE strains with MIC values of 7.3/6.9 and 3.6/3.4 μM against ATCC:51299 and ATCC:51575 strains, respectively. Additionally, some of the new hybrids were examined as potential COX-2 inhibitors using the reference celecoxib (IC50 of 0.117 µM). Hybrid 7g revealed more potent inhibitory efficacy than celecoxib with IC50 of 0.112 µM, whereas hybrid 5g showed almost inhibitory activity equivalent to celecoxib with IC50 of 0.121 µM. Molecular docking was performed to predict the possible binding interactions between hybrids 5g and 7g with the target COX-2 enzyme.
Sunuchakan Sanguanmith, Jintana Meesungnoen, Yusa Muroya,
Canadian Journal of Chemistry, Volume 99, pp 881-889; https://doi.org/10.1139/cjc-2020-0504

Abstract:
In this study, we use Monte Carlo track chemistry simulations to show that “dry” secondary electrons, precursors of the “hydrated” electron (eaq), can be scavenged on the sub-picosecond time scale prior to hydration, by a high concentration (>0.1–1 M) of azide ions (N3) in water irradiated with 60Co γ-rays and tritium β-electrons at 25 °C. This is a striking result, as N3 is known to react very slowly with eaq. These processes tend to significantly reduce the yields of H2 as observed experimentally. For both energetic Compton electrons (“linear energy transfer”, LET ∼ 0.3 keV/µm), which are generated by the cobalt-60 γ-rays, and 3H β-electrons (LET ∼ 6 keV/µm), our H2 yield results confirm previous Monte Carlo simulations, which indicated the necessity of including the capture of the precursors to eaq. Interestingly, our calculations show no significant changes in the scavenging of “dry” electrons at high azide concentrations in passing from γ-radiolysis to tritium β-radiolysis (i.e., with LET). This led us to the conclusion that the higher H2 yield observed experimentally for 3H β-electrons compared with 60Co γ-rays is mainly explained by the difference in the radiation track structures during the chemical stage (>1 ps). The higher LET of tritium β-electrons leads to more molecular products (H2 in this case) in tritium radiolysis than in γ-radiolysis. Finally, a value of ∼0.5 nm was derived for the reaction distance between N3 and the “dry” electron from the H2 yields observed in 60Co γ-radiolysis at high N3 concentrations.
Zahra Hasanpour, , Lennart Bunch, Mona Khoramjouy, Morteza Bararjanian, , Mehrdad Faizi
Canadian Journal of Chemistry, Volume 99, pp 910-919; https://doi.org/10.1139/cjc-2020-0429

Abstract:
Novel 1,2,3-triazole-tethered N-norbuprenorphine derivatives with an OMe or OH group at the C3 position were synthesized alongside with evaluation of their analgesic properties. The analgesic activities of the resulting library were investigated via tail flick test in mice. Our results indicated that 10b and 10e were as effective as the starting compounds 8 and 9 with ED50 equal to 16.59 and 19.44 mg/kg, respectively. To investigate the effect of a methyl group at C3 on biological properties, the most active compounds were O-demethylated and their anti-nociceptive effects were assessed. The new O-demethylated derivatives (11b and 11e) showed better analgesic properties than the parent compounds with ED50 of 14.73 and 15.80 mg/kg, respectively. Naloxone prevented the analgesic effect of the synthesized compounds, indicating that the opioid receptors are highly involved in the anti-nociceptive effects. The potential dependency effects of the most potent derivatives were studied by condition place preference test in mice and compared with morphine and buprenorphine. Interestingly, 10b, 10e, 11b, and 11e did not show any dependency effect, similar to buprenorphine.
, Khalid Saeed
Canadian Journal of Chemistry, Volume 99, pp 890-899; https://doi.org/10.1139/cjc-2021-0098

Abstract:
Cadmium oxide (CdO) and potassium (K) doped CdO nanoparticles (NPs) were synthesized by the chemical co-precipitation method and were used as photocatalysts for the degradation of Eosin B dye. The X-ray diffraction results presented that the crystallite size of undoped CdO and K doped CdO NPs were 43.74 and 42.31 nm, respectively. The morphological study and percent composition of synthesized undoped CdO and K doped CdO NPs was done by scanning electron microscope and energy dispersive X-ray analysis. The formation of NPs was confirmed by Fourier transform infrared spectroscopy. The precursor decomposition to CdO after annealing at ∼500 °C was studied by thermogravimetric analysis. The undoped CdO and K doped CdO nanoparticles degraded about 80% and 90% of the dye, respectively, in 140 min. The maximum degradation efficiency of the dye was achieved at a pH of 4, dye initial concentration of 15 ppm, catalyst dose of 20 mg, and a temperature of 45 °C. The degradation efficiency observed for recovered undoped CdO and recovered doped CdO nanoparticles was found to be 63% and 77%, respectively.
J. Herbert Waite,
Canadian Journal of Chemistry pp 1-15; https://doi.org/10.1139/cjc-2021-0191

Abstract:
Over the last 15 years, the byssus of marine mussels (Mytilus spp.) has emerged as an important model system for the bio-inspired development and synthesis of advanced polymers and adhesives. But how did these seemingly inconsequential fibers that are routinely discarded in mussel hors d’oeuvres become the focus of intense international research. In the present review, we take a historical perspective to understand this phenomenon. Our purpose is not to review the sizeable literature of mussel-inspired materials, as there are numerous excellent reviews that cover this topic in great depth. Instead, we explore how the byssus became a magnet for bio-inspired materials science, with a focus on the specific breakthroughs in the understanding of composition, structure, function, and formation of the byssus achieved through fundamental scientific investigation. Extracted principles have led to bio-inspired design of novel materials with both biomedical and technical applications, including surgical adhesives, self-healing polymers, tunable hydrogels, and even actuated composites. Continued study into the byssus of Mytilid mussels and other species will provide a rich source of inspiration for years to come.
Abida Sultana, Ahmed Alanazi, Jintana Meesungnoen,
Canadian Journal of Chemistry pp 1-8; https://doi.org/10.1139/cjc-2021-0259

Abstract:
Monte Carlo multi-track chemistry simulations were carried out to study the effects of high dose rates on the transient yields of hydronium ions (H3O+) formed during low linear energy transfer (LET) radiolysis of both pure, deaerated and aerated liquid water at 25 °C, in the interval ∼1 ps – 10 μs. Our simulation model consisted of randomly irradiating water with N interactive tracks of 300-MeV incident protons (LET ∼ 0.3 keV/µm), which simultaneously impact perpendicularly on the water within a circular surface. The effect of the dose rate was studied by varying N. Our calculations showed that the radiolytic formation of H3O+ causes the entire irradiated volume to temporarily become very acidic. The magnitude and duration of this abrupt “acid-spike” response depend on the value of N. It is most intense at times less than ∼10–100 ns, equal to ∼3.4 and 2.8 for N = 500 and 2000 (i.e., for dose rates of ∼1.9 × 109 and 8.7 × 109 Gy/s, respectively). At longer times, the pH gradually increases for all N values and eventually returns to the neutral value of seven, which corresponds to the non-radiolytic, pre-irradiation concentration of H3O+. It is worth noting that these early acidic pH responses are very little dependent on the presence or absence of oxygen. Finally, given the importance of pH for many cellular functions, this study suggests that these acidic pH spikes may contribute to the normal tissue-sparing effect of FLASH radiotherapy.
Huizhi Bao, Alain Y. Li, Vanessa Kairouz,
Canadian Journal of Chemistry pp 1-7; https://doi.org/10.1139/cjc-2021-0197

Abstract:
Cu(I) catalysts were studied for the synthesis of a propargylamine via A3-coupling of aldehyde, amine, and alkyne, under solvent-free and low loading conditions, using batch microwave or flow thermal heating. We explored ultra-low loading conditions with Cu(I) salts as fast and active catalysts featuring turnover frequencies (TOFs) above 105 h−1. Well-defined octahedral and cubic Cu2O microcrystals were also successfully applied and compared with this reaction. Both types of microcrystals exhibited excellent catalytic activities within minutes, via in situ generation of low dose of Cu(I) ions within the reaction medium, to achieve TON beyond 2000 and recycling up to 10 times in a flow reactor. The study of the catalytic system demonstrated that the activity was surface-structure dependent and allowed for the design of low Cu contamination A3-coupling systems, affording a product at the decigram scale, with Cu contamination below FDA recommendations for drug synthesis, without the need for a purification procedure.
Kevin Tanner, Gabriel Marineau-Plante, , Paul-Ludovic Karsenti, Armand Soldera,
Canadian Journal of Chemistry pp 1-12; https://doi.org/10.1139/cjc-2021-0120

Abstract:
Five new gold complexes 4-ROC6H4C≡CAuN≡CC6H4-4-OR′ (R/R′ = CH3/C9H19 (C1N9 ), C15H31/C9H19 (C15N9 ), C6H13/C15H31 (C6N15 ), C9H19/C15H31 (C9N15 ), C12H25/C15H31 (C12N15 )) were synthesized and characterized (1H and 13C NMR, IR, Raman spectroscopy, and high resolution mass spectrometry). Their organized smectic phases were investigated by TGA, DSC, powder XRD, and polarized light optical microscopy, and the solids are found to have crystalline and amorphous domains. No evidence for Au•••Au interactions was observed. The steady state and time-resolved absorption and emission properties at 298 and 77 K were examined, and surprisingly, the excited lifetime of the triplet excited state in the solid state is extremely short-lived (<100 ps) in comparison with the microsecond time scale recorded for the solution and at 77 K. The photosensitization of 1O2 was observed in solution but not in the solid state. The nature of the singlet (ligand-to-ligand charge transfer) and triplet (ethynyl/intraligand ππ*) excited states were assessed using DFT and TD-DFT computations. The thermal and UV-photochemical formation of gold nanoparticles were performed in solution (slow) and in the solid state (faster). The thermally generated nanoparticles are found to be larger (2–20 nm; TEM) and exhibit well-defined shapes, whereas the photochemically generated ones are smaller (1–10 nm) and show ill-defined shapes.
Amira El-Shobaky, Reda Elshafey,
Canadian Journal of Chemistry pp 1-6; https://doi.org/10.1139/cjc-2021-0144

Abstract:
DNA is one of the most critical targets for many artificial agents listed as carcinogens. Most of them irreversibly bind to the DNA and induce genome mutation; therefore, it is vital to study the nature of binding of these molecules to anticipate their toxicity. The interaction between the textile dye reactive red 231 and salmon sperm double-stranded DNA (ss-dsDNA) was investigated by cyclic voltammetry (CV), differential pulse voltammetry (DPV), and ultraviolet-visible spectroscopy (UV–vis spectroscopy). Changes in the anodic current signals of the dye were observed in the presence and absence of ss-dsDNA at a glassy carbon electrode (GCE) using CV. The diffusion coefficient (D) was found to be 2.2 × 10–7 and 9.5 × 10–8 cm2 s−1 from the CV data for the free dye and dye-DNA complex, respectively. Electrochemical and UV–vis spectroscopy indicated 1:1 complex formation of the dye with DNA. The binding constant (kb) between the dye and DNA was calculated to be 5.4 × 105 M–1 and 4.9 × 105 M–1 at pH 4.0 using CV and UV–vis spectroscopy, respectively. Overall, these results suggest that the dye binds to DNA through the combined effect of intercalation and electrostatic interactions. DNA damage was also detected through changes in the voltammetric behaviour of the dye.
Katrina L. Forrestall, Darcy E. Burley, Meghan K. Cash, Ian R. Pottie,
Canadian Journal of Chemistry, Volume 99, pp 801-811; https://doi.org/10.1139/cjc-2021-0139

Abstract:
COVID-19, caused by the severe acute respiratory coronavirus 2 (SARS-CoV-2), currently has no treatment for acute infection. The main protease (Mpro) of SARS-CoV-2 is an essential enzyme for viral replication and an attractive target for disease intervention. The phenothiazine moiety has demonstrated drug versatility for biological systems, including inhibition of butyrylcholinesterase, a property important in the cholinesterase anti-inflammatory cascade. Nineteen phenothiazine drugs were investigated using in silico modelling techniques to predict binding energies and inhibition constants (Ki values) with SARS-CoV-2 Mpro. Because most side-effects of phenothiazines are due to interactions with various neurotransmitter receptors and transporters, phenothiazines with few such interactions were also investigated. All compounds were found to bind to the active site of SARS-CoV-2 Mpro and showed Ki values ranging from 1.30 to 52.4 µM in a rigid active site. Nine phenothiazines showed inhibition constants <10 µM. The compounds with limited interactions with neurotransmitter receptors and transporters showed micromolar (µM) Ki values. Docking results were compared with remdesivir and showed similar interactions with key residues Glu-166 and Gln-189 in the active site. This work has identified several phenothiazines with limited neurotransmitter receptor and transporter interactions and that may provide the dual action of inhibiting SARS-CoV-2 Mpro to prevent viral replication and promote the release of anti-inflammatory cytokines to curb viral-induced inflammation. These compounds are promising candidates for further investigation against SARS-CoV-2.
Oluwatoyin E. Jegede, Nafisul Haque, Andrew M. Mullis, Robert F. Cochrane
Canadian Journal of Chemistry, Volume 99, pp 831-836; https://doi.org/10.1139/cjc-2021-0064

Abstract:
Metastable monotectic Cu-50 at. % Co alloy produced by arc melting has been processed under micro gravity condition using a drop tube and subjected to differential thermal analysis (DTA). Microstructural evidence from the as solidified sample revealed that rapid cooling of the arc melt process was enough to incite liquid phase separation in the alloy. In the drop tube samples, the melting temperature of the β-phase (Cu-rich) was determined to be 1294.8 K, whereas that of the α-phase (Co-rich) was found to vary with cobalt content.
Abdullah Muhammad Zakaria, Nicholas W. Colangelo, Jintana Meesungnoen,
Canadian Journal of Chemistry, Volume 99, pp 842-849; https://doi.org/10.1139/cjc-2021-0110

Abstract:
Large doses of ionizing radiation delivered to tumors at ultra-high dose rates (i.e., in a few milliseconds) paradoxically spare the surrounding healthy tissue while preserving anti-tumor activity (compared with conventional radiotherapy delivered at much lower dose rates). This new modality is known as “FLASH radiotherapy” (FLASH-RT). Although the molecular mechanisms underlying FLASH-RT are not yet fully understood, it has been suggested that radiation delivered at high dose rates spares normal tissue via oxygen depletion followed by subsequent radioresistance of the irradiated tissue. To date, FLASH-RT has been studied using electrons, photons, and protons in various basic biological experiments, pre-clinical studies, and recently in a human patient. However, the efficacy of heavy ions, such as energetic carbon ions, under FLASH-RT conditions remains unclear. Given that living cells and tissues consist mainly of water, we set out to study, from a pure radiation chemistry perspective, the effects of ultra-high dose rates on the transient yields and concentrations of radiolytic species formed in water irradiated by 300-MeV per nucleon carbon ions (LET ∼ 11.6 keV/µm). This mimics irradiation in the “plateau” region of the depth–dose distribution of ions, i.e., in the “normal” tissue region in which the LET is rather low. We used Monte Carlo simulations of multiple, simultaneously interacting radiation tracks together with an “instantaneous pulse” irradiation model. Our calculations show a pronounced oxygen depletion around 0.2 μs, strongly suggesting, as with electrons, photons, and protons, that irradiation with energetic carbon ions at ultra-high dose rates is suitable for FLASH-RT.
, Kerry M. Peru, Ian Vander Meulen
Canadian Journal of Chemistry, Volume 99, pp 821-830; https://doi.org/10.1139/cjc-2020-0478

Abstract:
Advances in mass spectrometry in the authors’ and key collaborators’ research are reviewed for analysis of oil sands naphthenic acids fraction compounds (NAFCs) and industrial process chemicals, sulfolane and alkanolamines, in wetlands. Focus is given to developments of analyses of NAFCs in constructed wetland treatment systems and natural wetlands in the Athabasca oil sands region, Alberta, Canada. The analytical developments are applied to show the utility of wetlands to sequester and oxidize oil sands naphthenic acids. The advancements in molecular characterization led to the first application of high-resolution mass spectrometry (Fourier transform ion-cyclotron resonance and Orbitrap mass spectrometry) for elucidation of toxic mono- and di-carboxylic NAFCs in oil sands environmental samples. Key findings reveal that oil sands NAFCs are not limited to saturated structures but contain a diverse range of components, many of which contain S, N, heteroatomic species and aromatic species. Other developments of mass spectrometry methods for industrial process chemicals show for the first time that the completely water-miscible chemical, sulfolane, translocate to upper portions of cattails at natural wetland sites in the Canadian environment. Likewise, wetland-plant mediated changes of complex mixtures of alkanolamines were revealed based on the coupling of ion chromatography mass spectrometry and ultrahigh resolution mass spectrometry. The advances in mass spectrometry are of particular benefit to Canada, for development of soil and water quality guidelines for oil sands NAFCs and process chemicals. In turn, the water quality guidelines serve to protect Canadian aquatic environments.
Laura Stirchak,
Canadian Journal of Chemistry, Volume 99, pp 787-794; https://doi.org/10.1139/cjc-2021-0018

Abstract:
We investigated the relationship between changes in fluorescence intensity and in fluorescence anisotropy for Suwannee River Natural Organic Matter (SRNOM) due to the formation of NOM-metal complexes with divalent and trivalent metals commonly present in both fresh water and sea water environments. We chose metal ions whose complexes give rise to both fluorescence quenching (Fe3+, Cu2+) and fluorescence enhancement (Al3+, Mg2+). Stern–Volmer type analyses quantified the changes in the SRNOM fluorescence as a function of metal concentration. All metals display strong complexation with SRNOM, associated with their effect on fluorescence. Experiments with Fe3+ further show strong effects due to NOM aggregation at all but the lowest metal concentrations studied here. There was little to no change in the conformation of SRNOM as inferred from fluorescence anisotropy caused by increasing metal concentration. These results suggest that there is no correlation between photophysical changes and conformational changes in NOM associated with complexation by the metal ions.
Shan Lining, Wang Haiyue, Guo Liying, Zheng Rongrong, Shi Lili, Zhang Shuo
Canadian Journal of Chemistry, Volume 99, pp 837-841; https://doi.org/10.1139/cjc-2021-0005

Abstract:
In this work, we report a more simple and efficient way to synthesize a composite ionic liquid (IL) ([BMIM][Zn2Br5]) by directly coupling the IL with molecular sieves. Two kinds of immobilized catalysts were successfully synthesized: SBA-15-[BMIM][Zn2Br5] and SBA-15-CPTES-[BMIM][Zn2Br5]. The catalysts were used to catalyze the cycloaddition reaction of continuous transformation of CO2 and propylene oxide, and the catalytic performance of catalysts was further studied. Compared with the traditional IL catalysts, the catalysts not only have excellent catalytic performance, but also have a significantly longer service life. This is because the catalysts are formed by a high energy chemical bond of silane between IL catalysts and molecular sieves, which can effectively solve the problem of the loss of IL active components in the catalytic process.
Yi-Bo Wu, Yao Ma, Qing-Bin Li, Song-Tian Li, Yong-Jun Han, Fu-Xiang Li
Canadian Journal of Chemistry, Volume 99, pp 812-820; https://doi.org/10.1139/cjc-2020-0378

Abstract:
In this work, activated carbon supported Cu-MOF was used as an acetylene hydrochlorination catalyst to manufacture vinyl chloride. Cu-MOF/AC with 15 wt. % Cu-MOF content has the initial acetylene conversion of 99.2% and vinyl chloride selectivity of 98.5% at 200 °C. By combining steady-state experiments and physical–chemical characterization results (XPS, BET, H2-TPR, C2H2-TPD, XRD, and HCl adsorption experiments), Cu–O–C is shown to slow the reduction of Cu2+, improve the reactants adsorption, and strengthen the anti-coking ability of Cu-based catalysts. According to the previous studies and the Eley–Rideal mechanism, it is proposed that Cu2+ first adsorbed C2H2 to generate transition states in acetylene hydrochlorination catalysis.
Xiaoxia Li, Shuaida Zhu, Qi Jia, Haixia Zhao, Yuqi Cao, Yuying Ma, Shuangqi Hu, Xiong Cao
Canadian Journal of Chemistry, Volume 99, pp 795-800; https://doi.org/10.1139/cjc-2021-0010

Abstract:
In this work, it is shown that MoO3-x has a positive effect on the thermal decomposition of ammonium perchlorate based molecular perovskite (H2DABCO)[NH4(ClO4)3] (DAP-4). MoO3-x was prepared by heat treatment, and the morphology, structure, and thermal decomposition performance were characterized. The morphology and structure characterization results showed that MoO3-x was an irregular layered structure material and the Mo element was mainly in the +6 chemical valence state, with a small amount of Mo5+. Thermal analysis results showed that the thermal decomposition peak temperature of DAP-4 was effectively reduced from 394.4 °C to 353.7 °C, 321.4 °C, and 312.5 °C in the presence of 1%, 5%, and 10% MoO3-x, respectively. It is particularly worth noting that the maximum heat release rate of the DAP-4/10% MoO3-x mixture was increased by 4.9 times compared with pure DAP-4. Through the two classic thermal decomposition kinetic methods, Kissinger and Starink, the reliable kinetic parameters of DAP-4/MoO3-x were obtained. The increase of the reaction rate constant k indicated that the maximum thermal decomposition reaction rate of DAP-4 was effectively improved. This work provided a feasible technology for using MoO3-x as an effective catalyst to improve the thermal performance of DAP-4.
Shaotong Fo, , Xiaoyong Fan, Wenwen Wu
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0157

Abstract:
It is of great interest to synthesize boron carbide nanomaterials and to explore their novel properties. We reported the synthesis of belt-like Si doping boron carbide nanomaterials at a low temperature of 1500C with no catalyst. The structures and formation mechanism were investigated. Broad photoluminescence spectra between 400-500 nm were observed under 380nm light excitation. The mechanism of blue shift of as-received samples in comparison with reported boron carbide nanostructured materials was discussed.
Christelle Hajjar, Tamali Nag, Hashim Al Sayed, Jeffrey S. Ovens,
Canadian Journal of Chemistry pp 1-7; https://doi.org/10.1139/cjc-2021-0245

Abstract:
The concept of variable stoichiometry cocrystallization is explored in halogen-bonded systems. Three novel cocrystals of 1,4-diiodotetrafluorobenzene and 3-nitropyridine with molar ratios of 1:1, 2:1, and 1:2, respectively, are prepared by slow evaporation methods. Single-crystal X-ray diffraction analysis reveals key differences between each of the nominally similar cocrystals. For instance, the 1:1 cocrystal crystallizes in the P21/n space group and features a single chemically and crystallographically unique halogen bond between iodine and the pyridyl nitrogen. The 2:1 cocrystal crystallizes in the P1- space group and features a halogen bond between iodine and one of the nitro oxygens in addition to an iodine-nitrogen halogen bond. The 1:2 cocrystal crystallizes with a large unit cell (V = 9896 Å3) in the Cc space group and features 10 crystallographically distinct iodine-nitrogen halogen bonds. Powder X-ray diffraction experiments carried out on the 1:1 and 2:1 cocrystals confirm that gentle grinding does not alter the crystal forms. 1H → 13C and 19F → 13C cross-polarization magic angle spinning (CP/MAS) NMR experiments performed on powdered samples of the 1:1 and 2:1 cocrystals are used as spectral editing tools to select for either the halogen bond acceptor or donor, respectively. Carbon-13 chemical shifts in the cocrystals are shown to change only very subtly relative to pure solid 1,4-diiodotetrafluorobenzene, but the shift of the carbon directly bonded to iodine nevertheless increases, consistent with halogen bond formation (e.g., a shift of +1.6 ppm for the 2:1 cocrystal). This work contributes new examples to the field of variable stoichiometry cocrystal engineering with halogen bonds.
Abhishek Kumar Gupta, Tomas Matulaitis, David B. Cordes, Alexandra M.Z. Slawin, Ifor D.W. Samuel, Eli Zysman-Colman
Canadian Journal of Chemistry pp 1-10; https://doi.org/10.1139/cjc-2021-0208

Abstract:
We have designed a highly twisted small thermally activated delayed fluorescence (TADF) emitter PXZ-α-DK based on an α-diketone (α-DK) as a strong acceptor and phenoxazine (PXZ) as a strong donor to obtain red-shifted emission in comparison with the equivalent α-diketone linked to 9,9-dimethyl-9,10-dihydroacridine (DMAC). The PXZ-α-DK shows emission at 586 nm and DMAC-α-DK shows emission at 548 nm in 1,3-bis(N-carbazolyl)benzene (mCP) host at 1.5 wt% doping of the emitter, with short-delayed lifetimes of 6.9 μs for PXZ-α-DK and 7.6 μs for DMAC-α-DK. Organic light-emitting diodes (OLEDs) fabricated using these emitters show green electroluminescence at 555 nm for DMAC-α-DK, with a maximum external quantum efficiency, EQEmax, of 6.3%, and orange electroluminescence at 585 nm for PXZ-α-DK, with an EQEmax of 0.8%. We corroborate the optoelectronic properties of these emitters with DFT calculations.
, Krithiga T.
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0201

Abstract:
For the invention of new advanced sustainable materials for heterogeneous catalysis require control of structural parameter of active sites. Mesoporous silica, especially SBA-15 has some unique and important features such as highly ordered mesopore, greater hydrothermal stability, greater wall thickness, large surface area, and adjustable pore volume. All these properties render it a promising material for catalysis, adsorption, supporting material, biomedical application, and environmental remediation. However, purely SBA-15 lacks acidic characters, which hinder its catalysis capabilities. Therefore, functionalized SBA-15 improves the catalytic activities for versatile applications. Thus, in this paper, we attempted to summarize the synthesis procedures, various functionalization processes, and application of metal modified SBA-15 in organic synthesis, fine chemical synthesis, photocatalysis, and decontamination of water. Furthermore, physicochemical properties, sustainability, and efficacies are discussed in detail for future reference and scope of studies.
, Oliver K.L. Strong, Mark Parnis, Andrew James Vreugdenhil
Canadian Journal of Chemistry; https://doi.org/10.1139/cjc-2021-0169

Abstract:
The band gaps of three forms of polyaniline (PANI) are calculated using the DFT method with the B3LYP functional and SV(P) basis set. This marks the first time that the band gap for this polymer has been calculated using this DFT method. The calculations include an investigation of the effect of varying the benzoid-quinoid structural units, the effect of increasing oligomer length and the inclusion of Michael’s addition structures which could be residual in the polymer depending on the chosen synthetic method. All results were compared to the experimentally determined band gap of 1.5 eV as typically reported in the literature. A commonly used structural motif of alternating benzoid-quinoid units and a ratio of 0.5:0.5 benzoid: quinoid resulted in a computed band gap of 1.9 eV. Inclusion of one extra quinoid unit gave rise to a band gap of 1.3 eV. Incorporation of a Michael’s addition structure was found to dominate the band gap calculation, yielding a localized LUMO and a band gap of 1.3 eV that was insensitive to the polymer chain length and composition.
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