Molecular Crystals and Liquid Crystals

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ISSN / EISSN : 0026-8941 / 1563-5287
Published by: Informa UK Limited (10.1080)
Total articles ≅ 13,232
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M. Manonmani, M. Dhanalakshmi, R. Markkandan,
Molecular Crystals and Liquid Crystals pp 1-14; https://doi.org/10.1080/15421406.2021.1994828

Abstract:
The organic-inorganic hybrid material bis(azepanium) hexachlorostannate(IV) (BAHCS) has been synthesized from azepanium chloride at room temperature. The hybrid was characterized by IR, TG-DTA, UV-DRS and PL spectroscopy and single-crystal X-ray diffraction. The structure of the compound exhibited extensive hydrogen-bonding interactions among azepanium cation and SnCl62- anion. BVS of tin in BAHCS was calculated based on Sn-Cl bond distances obtained from X-ray structural analysis as 4.00, which is a formal oxidation state of 4+. This is the first report which established the formal oxidation state of tin in a hybrid material. The thermal analysis confirms the proposed formula of the compound.
Asma Hamedi,
Molecular Crystals and Liquid Crystals pp 1-10; https://doi.org/10.1080/15421406.2021.1992086

Abstract:
In this study, the first magnetite nanoparticles (Fe3O4), and MIL-100(Fe) nanocatalyst via in situ two-step hydrothermal strategies were synthesized in which Fe3O4 is known as the magnetic core. MIL-100 (Fe) grows as a shell at the Fe3O4 level and adjusts the shell thickness by precisely controlling the reaction time from 37.10 to 45.95 nm. The structural, morphological, magnetically, optical, and chemical bonding studies; XRD, FESEM, TEM, VSM, UV-Vis, and FTIR measurements were carried out. The results of the above analyses demonstrated core-shell structure is formed. The catalyst synthesized in the degradation of methylene blue was investigated as a heavy organic compound.
Gun Wook Baek, Yu Seong Jeon, Yunsung Cho, Cheon Su Kang,
Molecular Crystals and Liquid Crystals pp 1-10; https://doi.org/10.1080/15421406.2021.1972211

Abstract:
For applications to a protective layer of a glass surface against a HF penetration, composition of UV-curable pastes was optimized by adjusting both the mixing ratio of oligomers and the content of the cross-linker. By use of the optimized paste consisting of tetrahydrofurfuryl acrylate as an acrylate monomer, di(trimethylolpropane) tetraacrylate as an acrylate cross-linker, mixed oligomer of bisphenol A glycerolate diacrylate and aliphatic urethane diacrylate, and a photoinitiator, we could fabricate a cured film with a high acid resistance, a high surface hardness and a high impact strength. In addition, the swelling ratio, the cross-linking density, and the average molecular weight between cross-linking points in the cured films were quantified. From the swelling tests, we found that the use of solvents such as toluene, chloroform, ethyl acetate and cyclohexanone, in which the films become highly swelled, should be avoided.
Joon-Yub Kim, Yeon Tae Jeong,
Molecular Crystals and Liquid Crystals pp 1-10; https://doi.org/10.1080/15421406.2021.1972233

Abstract:
The voltage waveform applied in the reset period has been modified to lower the background light, which is one of the causes of the image quality degradation in the AC plasma display panel. In general, the ramp waveform is used to generate a weak plasma discharge during the reset period, but still considerable background light is generated, which lowers the contrast ratio of the AC PDP. Lowering the slope of the ramp waveform in order to lower the background light takes a lot of reset time. If the reset voltage is lowered, the strength of the write discharge, which is the next step, is weakened and the discharge also fails. In this study, we investigated the timing of discharge generation during the reset period to reduce the background light while maintaining the intensity of the write discharge without increasing the reset time. Thereafter, the application of the ramp waveform was temporarily stopped at the time when the discharge occurred, and the intensity of the discharge was controlled by applying again when the discharge became weak. As a result, the background light could be shortened from 0.71 to 0.52 cd/m2.
, M. Srinivasa Reddy, Ravi Arukula, Y. Vijayakumar
Molecular Crystals and Liquid Crystals pp 1-8; https://doi.org/10.1080/15421406.2021.1992087

Abstract:
A method for measurement of anisotropic parameters like 1H chemical shifts and the estimation of 1H chemical shift anisotropy (CSA) in liquid crystals is presented. The estimation of 1H CSA is essential in order to understand the structural information of several systems like membrane proteins, organic and biological solids. After obtaining the information of chemical shifts in the liquid crystalline phase, alignment-induced shifts (AIS) are calculated. The dependence of AIS values and the local order parameters and CSA can be utilized to calculate the 1H CSA liquid crystals. The advantage with proton chemical shifts is that, it is sensitive not only to local structural details but also to the inter-molecular interactions. This could be an advantage in the study of systems like solids and liquid crystals.
Molecular Crystals and Liquid Crystals pp 1-6; https://doi.org/10.1080/15421406.2021.1972235

Abstract:
For achieving the fine pitch chip-on-film (COF) in display devices, wet chemical spray etching behaviors of the copper (Cu) films in the etching solutions with different cupric chloride (CuCl2) and hydrochloric acid (HCl) contents have been investigated. It is found that the etching rates and etching factors of the Cu films are strongly dependent on the composition of etchant solution and spray pressure, resulting from the chemical dissolution reaction and the kinetic energy of droplet, respectively. As a result, using the mixture of the CuCl2 and HCl, Cu films are defined successfully by wet chemical spray etching method, suggesting sufficient possibility for the application to fine pitch COF in the display devices.
Lin Yan, Yuan Fang, Kui Hu, , Yu-Long Li, Xing-Hai Liu, Zhong-Qing Jiang
Molecular Crystals and Liquid Crystals pp 1-11; https://doi.org/10.1080/15421406.2021.1989651

Abstract:
Two diiron toluene-3,4-dithiolate complexes with a phosphine ligand or a phosphite ligand were prepared and characterized. Treatment of complex [Fe2(CO)6{µ-SC6H3(CH3)S}] (1) with one equivalent of ethyldiphenylphosphine or methyldiphenylphosphinite and the decarbonylation agent Me3NO·2H2O gave analogues [Fe2(CO)5(Ph2PCH2CH3){µ-SC6H3(CH3)S}] (2) [Fe2(CO)5(Ph2POCH3){µ-SC6H3(CH3)S}] (3) and in 84% and 61% yields, respectively. Both analogues have been characterized by spectroscopy, elemental analysis, and X-ray crystallography. The electrochemical properties were probed by cyclic voltammetry.
, , Urmila H. Patel, , Mohammed Dawood Alalawy, V. M. Barot, Mukesh Patel
Molecular Crystals and Liquid Crystals pp 1-15; https://doi.org/10.1080/15421406.2021.1989652

Abstract:
A novel bromo hydrazine derivative: (E)-2-(2-bromo-4,5-dimethoxybenzilidene)-1-(4,5-dimethoxy-2-methylphenyl)-1-hydroxyhydrazine is synthesized and characterized by different relevant techniques. The Optical bonding conformed using 1H NMR spectroscopic and Uv-vis studies. The crystallographic data confirmed that the bromo hydrazine derivative crystalizes in monoclinic space group P21/n and consists of bromo dimethoxy phenyl ring and methyl dimethoxy phenyl ring interlinked to each other via hydrazide moiety. The molecular geometry, HOMO-LUMO (frontier molecular orbital) energies, Molecular electrostatic potential (MEP), MPA (Mulliken population analysis), NBO (natural bond orbital), hypercharge polarizability of the title compound has been explored using Density Functional Theory (DFT) calculation via B3LYP method with LAV2P** basis set. Moreover, to visualize the intermolecular interactions and their distribution over the crystal structure, Hirshfeld surfaces and 3D energy framework analyses have been investigated using Crystal Explorer 17.5. In the absence of conventional forces, the weak but collective contribution of C-H…O/N/Br interactions along with direction specific π…π, C-H…π interaction having highest contribution from dispersion energy responsible for molecular stability. Lipophilicity index (log P value) represents significant biological activity of the molecule, correlates well with the contribution of C-H…π interaction. The probable binding modes between title molecule with different active sites of S. aureus (PDB code: 4ALI), E. coli (PDB code: 1QG6), colon cancer (PDB code: 2hq6), lung cancer (PDB code: 1x2j) and 1BNA (DNA) receptors are investigated by molecular docking studies using ArgusLab software.
Minyoung Seo, Inseong Hwang, Thi Thuy Nga Tran,
Molecular Crystals and Liquid Crystals pp 1-11; https://doi.org/10.1080/15421406.2021.1972218

Abstract:
In this study, series of expanded graphite (EG)-filled silicone composites were prepared by the bulk mixing and the solution methods to investigate the effect of thermal conductive EG particles and preparation methods on thermal conductivity of resulting silicone composites. With increasing EG contents and sizes, the thermal conductivity increased, and the solution mixing method showed higher thermal conductivity than the bulk mixing method. At 10 wt% of EG 140 μm-filled silicone composites, the solution mixing method showed the thermal conductivity of 0.789 W/m·K, which was about 147% over one prepared by the bulk mixing method and 538% increase over the pure silicone polymer. FE-SEM experiment was carried out to explore the dispersion and network formation of EG fillers in the silicone matrix. Tensile and dynamic mechanical analysis were also performed to investigate the mechanical reinforcement of the silicone composites. All the results suggested that the network structure of EG with larger size could improve mechanical reinforcement by increasing the modulus and optimize mechanical properties while improving the thermal conductivity of composites.
Suran Jung,
Molecular Crystals and Liquid Crystals pp 1-11; https://doi.org/10.1080/15421406.2021.1972220

Abstract:
In this study, bis(carbazole) derivatives, such as bis[N-(2-ethylhexyl)-carbazole-3-yl] (HTM_I) and bis[N-(2-ethylhexyloxylphenyl)-carbazole-3-yl] (HTM_II), were successfully synthesized for use as small-molecule organic hole-transporting materials (HTMs) in solid-state dye-sensitized solar cells (ssDSSCs) by coupling two respective carbazole moieties using FeCl3 catalyst. The structural integrity of two compounds was identified by 1H and 13 NMR. Maximum UV-vis absorption and photoluminescence peaks were observed at 306 nm and 425 nm for HTM_I, and at 306 nm and 425 nm for HTM_II, respectively. From the optical and electrochemical characterization, bandgap, HOMO, and LUMO energy levels were measured to be 3.26 eV, −5.52 eV, and −2.26 eV for HTM_I, and 3.37 eV, −5.61 eV, and −2.24 eV for HTM_II. The ssDSSC fabricated with HTM_II doped with TBP, MPII, and LiTFSI showed the highest PEC of 2.54%, with Jsc = 6.55 mA/cm2, Voc = 0.55 V, and FF = 0.70.
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