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Lemi Türker
Earthline Journal of Chemical Sciences, Volume 5, pp 329-345; doi:10.34198/ejcs.5221.329345

Abstract:
The present study considers an insensitive explosive, ANTA, (5(3)-amino-3(5)-nitro-1H-1,2,4-triazole) which is optimized within the restrictions of DFT (B3LYP/cc-PVTZ and B3LYP/6-311++G(d,p)). The optimized structure is subsequently subjected to single-point semi empirical MNDO and/or PM3 level of calculations to visualize the effect of electric field which has been set to magnitudes of 0.001 and 0.01 au. Perturbations on the energy and dipole moment are investigated. Also, the directional effect of the field along the axes of inertia of the molecule has been investigated. Generally, the effect of the field is more pronounced along the principle axis of ANTA.
Oluwatosin Emmanuel Daramola, Oluwaseun Adekoya Adelaja
Earthline Journal of Chemical Sciences, Volume 5, pp 307-327; doi:10.34198/ejcs.5221.307327

Abstract:
The low density polyethylene-chitosan nanoparticles (LDPE/CHNP) biocomposite was applied as a biosorbent for the adsorption of Congo red (CR) anionic dye and methyl red (MR) a cationic dye an in single and binary system. The effect of parameter pH, contact time, initial concentration, adsorbent dosage and temperature were studied on the two dyes in single and the binary component system. Kinetic studies showed that adsorption on LDPE/CHNP in a single and binary-component system follows pseudo-second order kinetics. The values of CR in single and binary system were gotten to be 0.9996 and 0.9984 respectively, while the values of MR in single and binary system were 0.9994 and 0.9983 respectively. The adsorption equilibrium study was tested with both Langmuir and Freundlich isotherm and the result showed they agree more with Langmuir have an values for CR in single and binary system to be 0.9995 and 0.9991 respectively, while the values of MR in single and binary system were 0.9954 and 0.9983 respectively; which implies that the adsorptions were more of chemisorption than physiosorption reaction. In the single and binary systems, the result reveals that CR had higher adoption efficiency than MR which could be because the chelation between cations and chitosan chains, which decreased the electrostatic interaction between Methyl red and chitosan nanoparticles of the biocomposite. The LDPE/CHNP biocomposite has proved to be an efficient adsorbent for CR (anionic dye) and MR (cationic dye) in single and two-component system which are frequently encountered composition of industrial effluents.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 5, pp 295-306; doi:10.34198/ejcs.5221.295306

Abstract:
Two isomeric methylxanthines, theobromine and theophilline, and their Zn+2 containing composites are considered within the restrictions of density functional theory (B3LYP/ 6-31++G(d,p)). Certain quantum chemical, thermodynamic and spectral data have been harvested, compared and interpreted. The results revealed that theophilline+Zn+2 system is thermodynamically more exothermic, more favorable and electronically stable compared to the analogous system, theobromine+Zn+2.
Umar Dalha, Aminu Ahmad, Sunusi Yahaya, I. U. Kutama
Earthline Journal of Chemical Sciences, Volume 5, pp 275-294; doi:10.34198/ejcs.5221.275294

Abstract:
Schiff base ligand derived from condensation of 2-aminothiophenol and 2‑thiophenecarboxyldehyde was synthesized and used for the preparation of Ni(II) and Cd(II) complexes. The synthesized ligand and complexes were analyzed by decomposition temperature, solubility, magnetic susceptibility, molar conductance and infrared spectra. The decomposition temperatures of the complexes are 212 and 221°C. Molar conductance values are 16.12 and 12.60 ohm-1cm2mol-1 respectively. New bands appeared in the IR spectra of the complexes in the range of 519 - 475 cm-1 and 462 - 448 cm-1 which indicate υ (M - N) and υ (M - S) vibrations respectively. Magnetic susceptibility measurement indicated that Ni (II) complex is paramagnetic whileCd(II) complex is diamagnetic. The solubility test revealed that all complexes and ligand are soluble in DMSO. The analytical data show the formation of 2:1 metal to ligand ratio for all complexes and suggested the formula [ML2].nH2O. The ligand and metal chelates have been studied for microbial activity using well diffusion method against selected bacteria and fungi. The results signify that Ni(II) and Cd(II) metal complexes inhibit more compared with Schiff base ligand against the same test organisms.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 5, pp 261-274; doi:10.34198/ejcs.5221.261274

Abstract:
NTO and TNAZ are two important explosive materials. In the present study, 1:1 molar composite of them are investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Certain quantum chemical, physicochemical and spectral properties of the composite have been harvested and compared with the respective values of its components. The formation of composite is exothermic and favorable. The components in the composite undergo certain type of interaction to affect properties of each other.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 5, pp 249-260; doi:10.34198/ejcs.5221.249260

Abstract:
Interaction of lithium atom with TEX molecule which is a high density energetic material is considered within the restrictions of density functional theory at the level of UB3LYP/6-31++G(d,p). The results indicate that the lithium atom transfers an electron to TEX causing the rupture of one of C-N bonds of the structure. Some geometrical and quantum chemical data have been collected and discussed. A plausible mechanism has been suggested for the destructive reduction of TEX molecule.
Ndagi Mohammed Saba, Musa Achimugu Dickson, Ogbiko Cyril
Earthline Journal of Chemical Sciences, Volume 5, pp 241-248; doi:10.34198/ejcs.5121.241248

Abstract:
Under favorable growth conditions, fungi produced aflatoxins. Aflatoxin B1 (AFB1) categorized as a carcinogen is the most toxic and subject of regulation in foods and feeds in many countries. AFB1 contamination has been reported in a wide range of products including cigarette tobacco due to improper processing and storage conditions. This research aim at determining the concentration load of AFB1 mycotoxin in brands of cigarette tobacco commonly consumed in Lapai and Minna metropolis of Niger State Nigeria. Thirty-six (36) brands of cigarette tobacco were purchased in open markets in Minna and Lapai towns of Niger state, Nigeria. Residual AFB1 was extracted from the sample using standard procedures. HPLC analysis was used for the mycotoxin quantification. The result showed that all cigarette samples produces AFB1 with a concentration of 302 µg/mL and 18 µg/mL as the highest and lowest AFB1 concentration respectively for the local – Nigeria brands compared to 166 µg/mL and 8 µg/mL AFB1 concentration observed for the foreign brands. The findings from this study provide sufficient levels of contamination to pose significant health hazard for the consumer of the tobacco. Careful processing and storage is therefore advocated to eliminate or reduce the mycotoxin contamination of the cigarette brands.
Yelwa Sani Abubakar
Earthline Journal of Chemical Sciences, Volume 5, pp 231-240; doi:10.34198/ejcs.5121.231240

Abstract:
Ziziphus spina found in the tropical regions of the world is a small tree capable of resisting heat and drought. The edible portion of the fruit is widely preserved as feed for human and animal especially in drought and famine ravaged nations of the world. The edible fruit of Z. spina were procured from a local market in Gusau, Zanfara State North-Western Nigeria in October 2019. They were prepared for proximate and mineral analyses using standard analytical methods. The results showed the percentage (%) moisture, ash, crude lipid, crude protein, crude fibre and total carbohydrate contentas3.13, 15.22, 3.11, 11.12, 6.45 and 64.10 respectively while the calorific values was reported to be 328.87kcal/100g.The elemental analyses revealed that potassium and copper were the most and least abundant element with concentrations of 256.12 and 2.37 mg/100 g dry weight respectively. The findings from this study reveal that Z.spina fruit contains important mineral elements that would possibly improve on the proper metabolic activity and therefore could improve on the health standard if properly utilized.
Sani Aliyu Haruna, Amanabo Musa, Gbodi Timothy Ayinla
Earthline Journal of Chemical Sciences, Volume 5, pp 207-219; doi:10.34198/ejcs.5121.207219

Abstract:
Mining activities have long been recognized as a major source of environmental contamination associated with heavy metals. In this study, ten (10) trace metals namely As, Cd, Co, Cr, Cu, Fe, Hg, Ni, Pb and Zn were analysed from water (stream, river and borehole) and soil (surface and sub-soil) samples collected from around the artisanal and small scale gold mining site within the vicinity in Kuchiko-Hausa, Gurara LGA, Niger State, Nigeria using Atomic Absorption Spectroscopy. The result from the water and soil samples showed the while all the investigated trace metals were absent from all the water samples, Hg was only found with concentration of 0.006 and 0.0053 mg/mL for the stream and river water samples, the soil samples showed the presence of all the trace metals except Cd and Co with As and Cr found only in the surface soil. All detected trace metals in the samples were all lower than the WHO permissible limits. Periodic and systematic study of the investigated and other metals concentrations is therefore recommended since long-term exposure of these metals poses significant health risk for human, animals and plants.
Hassana Abubakar, Yakubu Ndatsu, Achimugu Dickson Musa, Cyril Ogbiko, Hamza Boko Usman, Fatima Gogo Mayaki, Audu Mohammed
Earthline Journal of Chemical Sciences, Volume 5, pp 191-206; doi:10.34198/ejcs.5121.191206

Abstract:
The knowledge of identifiable differences in the metabolism and macromolecular structure between infective agents and their host can be exploited in rational drug design. Ribokinase, an enzyme that plays an important role in the phosphorylation of several metabolites is one of such that can be exploited. This study was therefore aimed at structurally modelling ribokinase from Salmonella Typhi, the causative agent of typhoid fever, with several known multi-drug resistant strains. NCBI BLASTp was carried out against Protein Data Bank (PDB) to run a similarity search. Multiple sequence alignment between the query sequence and the templates was carried out using clustal omega and MEGA6.0 software. The amino acid sequence was submitted to modelling servers. The predicted models from the servers were evaluated with RAMPAGE and superimposed in the template using PyMOL. Model with highest Ramachandran plot score was further validated. BLASTp result showed low identity of (41%) with pyridoxal kinase from Trypanosoma brucei in PDB database. Conserved sequence motifs were confirmed. Template 4X8F was chosen based on its high identity, query cover and appearance in the modeling tools. Swiss model showed best Ramachandran plot score (94.9%). ERRAT analysis showed quality factor: 92.9078 and VERIFY3D server showed that 84.43% of the residues have an average score of 3D/ ID score >=0.2. Superimposition confirmed the alignment of the active site residues having aspartic acid as the catalytic residue. This study can serve as a means for rational drug design for the treatment of typhoid fever.
Okoh Ezennia Valentine Charles
Earthline Journal of Chemical Sciences, Volume 5, pp 221-230; doi:10.34198/ejcs.5121.221230

Abstract:
The research study was aimed at identifying the microorganism(s) associated with biogas production as well as comparing the biogas production potential of the fresh, dried and cow dung seeded pumpkin wastes as substrate. The samples were procured from different fruit seller locations within Sokoto metropolis and the study conducted within a period of five weeks (35 days). Standard microbiological methods were used for isolating and identifying the microbes while fabricated anaerobic bio-digesters were used to ascertain the biogas production from the substrates. Analysis revealed that the pH varied between 6.30 to 7.20 and 5.0 to 6.2 before and during/after the anaerobic digestion respectively. Anaerobic bacteria isolated were identified as Enterobacter spp and Escherichia coli. The results showed 4850, 1430 and 1770 cm3 biogas production from the fresh, dried and cow dung co-seeded substrates respectively during the retention periods with a calorific value of 4773 kcal/kg. The volume of biogas produced varied significantly (p
Umar Dalha, Aminu Ahmad
Earthline Journal of Chemical Sciences, Volume 5, pp 137-157; doi:10.34198/ejcs.5121.137157

Abstract:
Schiff base ligand derived from condensation of 2-aminothiophenol and 2-thiophene carboxyldehy was synthesized and used for the preparation of Cr(II), Mn(II) and Co(II), complexes. The synthesized ligand and complexes were analyzed by decomposition temperature, solubility, magnetic susceptibility, molar conductance and infrared spectra. The decomposition temperatures of the complexes are in the range of 128-221ºC. Molar conductance values are in the range of 6.07-9.10 ohm-1cm2mol-1. New bands appeared in the IR spectra of the complexes in the range of 511-552 cm-1 and 438-473 cm-1 which indicate υ(M - N) and υ(M - S) vibrations respectively. Magnetic susceptibility measurement indicated that all complexes are paramagnetic while solubility test revealed that all complexes and ligand are soluble in DMSO. The analytical data show the formation of 2:1 metal to ligand ratio for all complexes and suggested the formula [ML2].nH2O.The ligand and metal chelates have been studied for microbial activity using well diffusion method against selected bacteria and fungi. The results signify that metal complexes inhibit more compared with Schiff base ligand against the same test organisms.
Samuel Olatunde Popoola, John-Paul Unyimadu, Ayoola Olubunmi Nubi, Oluwaseun Adedayo Adeleye, Ismaila Ayinde Oba, Karo Oghenede Esther, Salisu Adamu, Moromade Abibat Lere-Aliu, Taofeek Olawale Olabiyi, Akintunde Adewole Adegbite, et al.
Earthline Journal of Chemical Sciences, Volume 5, pp 159-173; doi:10.34198/ejcs.5121.159173

Abstract:
The current study deals with the evaluation of physicochemical characteristics, nutrient status, and variation in the height of surface water from the commodore channel, and its comparison with the hydrochemical characteristics of the monitoring borehole from the NIOMR Jetty, Lagos, Nigeria. We aim to further improve our understanding of the interrelationship of climate change and hydrological cycle, and its impacts in the Lagos coastal environments. The observed ranges of physicochemical characteristics of the surface water are dissolved oxygen (DO) 3.07-6.05mg/L; pH: 7.99-8.48; temperature 26.97-30.34°C, electrical conductivity (EC) 9680-47800mS/cm; salinity (Sal) 6.51-28.05‰ and water level 1.24-1.79m. The concentration of nutrient range from nitrite 10-36mg/l, nitrate 28-44mg/l, sulphate 38-90mg/l and phosphate 2-78mg/l. The analyzed hydrochemical characteristics from all the stations are within the desired values for healthy marine ecosystems when compared with Federal Ministry of Environment (FMENV) Nigeria permissible limits which are: DO >5 mg/l, pH 6.5-9, temperature
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 5, pp 175-190; doi:10.34198/ejcs.5121.175190

Abstract:
1,3,5-Triamino-2,4,6-trinitrobenzene, known as TATB, is an insensitive energetic material. On the other hand, certain metals like Al, Mg etc., are often involved in formulation of certain ammunition to increase the heat output of the composite. In the present study, the interaction of TATB and magnesium is considered in TATB+Mg and TATB+2Mg composites within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). The magnesium component disturbs TATB molecule mainly conformationally without causing any bond rupture. The composite formation is favorable, exothermic and they are electronically stable. As the magnesium content increases, the composites become more sensitive to impulse stimulus. Certain physicochemical, quantum chemical and spectral data are collected and discussed.
Oyetade Joshua Akinropo, Bello Lukman Abidemi, Adesiyan Blessing Adedayo
Earthline Journal of Chemical Sciences, Volume 5, pp 127-136; doi:10.34198/ejcs.5121.127136

Abstract:
The proximate analysis of the fruit sample that homogenously sampled from the wild was taken and quartered to get appreciable weight fit for analysis. Due to it perishable nature the quartered sample for each of the fruit was stored in an air tight container and kept in the refrigerator at a temperature of about 4°C. For the determination of the nutritional composition, parameters which include their proximate, minerals, and vitamin C were quantitatively determined while the anti-nutrient composition were qualitatively and quantitatively analyzed. Compared to ackee’s apple, monkey cola was found to consist of 64.41% moisture content, 1.69% ash, 10.21% crude fibre, 1.25% crude fat, 4.44% crude fibre, 18.06% carbohydrates while ackee’s apple consist of 73.21% moisture, 1.49% ash, 9.38 % crude protein, 13.98% crude fat, 2.08% crude fibre, 0.86% carbohydrates and 4.45% of vitamin C. The mineral analysis for both samples was quantitatively determined using Atomic Absorption spectrophotometer (AAS). The minerals determined for ackee’s apple and monkey cola were magnesium which was 1391.65 ppm, calcium 628.23 ppm, sodium 506.96 ppm, potassium 3976.14 ppm, iron 1.0 ppm, copper 5.00, zinc 4.00, cobalt 3.0 and phosphorus 2616.90 ppm the iron however, was not detected. Ackee’s apple on the other hand, consist of magnesium 498.01 ppm, calcium 478.56 ppm, sodium 398.80 ppm, potassium 4970.18 ppm, copper 2.00, zinc 5.00, cobalt 3.0 and phosphorus 373.84 ppm. The qualitative screening of the anti-nutrients revealed the absence of phenol from both fruit samples while tannins were present only in the monkey cola. The flavonoids, phytic acid and oxalate were quantitatively determined to be 1240 mg, 625 mg and 155 mg for Monkey kola and 640 mg, 340 mg and 65 mg for Ackee’s apple.
Francisco Sánchez-Viesca, Reina Gómez
Earthline Journal of Chemical Sciences, Volume 5, pp 119-125; doi:10.34198/ejcs.5121.119125

Abstract:
Lindo test for strychnine identification is based on the reaction of the alkaloid with potassium chlorate in the presence of sulphuric acid. Fages identified chlorates and bromates using strychnine in nitric acid. In fact, it is the same reaction but with different strong acid, and the product to be identified being interchanged. The reaction series occurring in these tests has not being described. We provide the electron flow from the alkaloid to the complex oxidation product resulting from the powerful oxidation properties of chloric acid.
Benedict U. Ugi
Earthline Journal of Chemical Sciences, Volume 5, pp 105-118; doi:10.34198/ejcs.5121.105118

Abstract:
The corrosion inhibition of Cu-Zn-Fe alloy in hydrochloric acid medium by crude ethanol extracts from roots-leaves synergy of Solanum melongena have been studied with chemical methods (mass loss and gasometric methods). At 3.0 grams per litre concentration of the roots-leaves synergy of Solanum melongena, it was observed that a 98.8 % inhibition efficiency was recorded as corrosion rate of alloy was decreasing with inhibitor increase. Temperature evaluation on the inhibitor showed 99.2 > 88.4 > 85.6 % as trial was conducted from 303-323 respectively, and in respect to increasing concentration, corrosion rate was found to be 1.718 > 0.013, 0.0192 and 0.247 at 303, 313 and 323 respectively. All these present a good result for the synergistic inhibitor and a proof of its efficiency in controlling the corrosion of Cu-Zn-Fe alloy in hydrochloric acid medium. Inhibition mechanism was deduced from the activation and thermodynamic parameters that govern the process. Adsorption of extract on the Cu-Zn-Fe alloy was found to obey the Langmuir adsorption isotherm. The phenomenon of physical adsorption is proposed from the obtained thermodynamic parameters.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 5, pp 87-103; doi:10.34198/ejcs.5121.87103

Abstract:
Interaction of 1,1-diamino-2,2-dinitroethylene with nAl+mGa (n,m:1,2) admixture has been investigated within the constraints of density functional theory at the level of UB3LYP/6-311++G(d,p). Various multiplicity states arise for the composites due to the open-shell ground state electronic configurations of Al and Ga atoms. The composites are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values. Various quantum chemical properties have been obtained and discussed. The calculated UV-VIS spectra indicate that some of the composites are infrared absorbing systems beyond 700 nm.
Zainab Ibrahim S. G. Adiya, Bintu Grema Mustafa
Earthline Journal of Chemical Sciences pp 77-85; doi:10.34198/ejcs.5121.7785

Abstract:
Experiments have been carried out to study the effect of agitation on particle size distribution of aspirin powder and aspirin agglomerates during vacuum contact agitated drying. Morphology G3 by Malvern was used to find the size distribution of the materials under investigation before and after the drying process at 0.1, 0.5 and 0.9 µm. It was found that due to agitation, aspirin powder portrayed from negligible to significant agglomeration dependent on the diameter of the material under investigation. While attrition and agglomeration compete together during the drying process of aspirin agglomerates, with attrition dominating at 0.1 and 0.5µm and agglomeration at 0.9 µm.
Earthline Journal of Chemical Sciences pp 63-76; doi:10.34198/ejcs.5121.6376

Abstract:
Carmustine is a chemotherapic substance used in treatment of various cancers. In the present study, within the constraints of density functional theory (B3LYP/6-31++G(d,p)), tautomerism of carmustine has been investigated. It may undergo 1,3-type proton tautomerism, however the obtained data for vacuum conditions indicated that the equilibrium concentration of the enol type tautomer should be low. Afterwards, interactions of those tautomers with adenine, a constituent base of DNA and RNA, have been investigated. The composites (1:1) are electronically stable. Their heat of formations are exothermic and the free energy of formation values are favorable. Some of their calculated properties (structural, physicochemical and quantum chemical) are obtained and discussed.
, Adewuyi Oluwafemi, Akinrinlola Olumide
Earthline Journal of Chemical Sciences pp 49-62; doi:10.34198/ejcs.5121.4962

Abstract:
Sizing of textile substrate enhances the tenacity of the fibre which gives it an appreciable commercial acceptability. However, the sized textile sample is challenged with dye exhaustion and uptake. This study aimed at investigating the effects of starch molecules on dyeing of textile substrates, the recovery angle and the tenacity of the textile materials. This was carried out by treating pure cotton fabric with starch extracted from corn (Zea mays) and guinea corn (Sorghum bicolor) in the ratio 5%, 10%, 15%, 20%, 25% and the percentage starch retention was calculated in mg/g while the %dye uptake was also calculated. The mechanical properties of the sized textile samples were measured using the tensile testing machine and the crease recovery of the textile materials was evaluated. From the results, the maximum wavelength (λmax) of the dye used was 530 nm. Furthermore, from the sizing of the textile samples, the highest percentage of starch retention was 3.71% and 2.733% for corn and sorghum starch respectively. The value of %dye uptake at 30 min was 29.25% and 27.1% for corn and sorghum sized while the control (i.e. the unsized textile sample) was 85.85%. The crease recovery angle of the 5% starch concentration was 12 for sorghum sized and 10 for corn sized. This value was recorded as the highest when compared to other percentage concentration of starch. The mechanical properties which measures the tensile strength shows that at 5% concentration, 14.098 mPa and 20.372 mPa tensile value was observed for sorghum and the corn sized samples respectively when compared to 12.097 value of the control sample. However, the highest tensile strength value was at 10% starch concentration (55.798 mPa) for sorghum sized samples and 15% starch concentration for corn sized textile samples.
Earthline Journal of Chemical Sciences, Volume 5, pp 35-48; doi:10.34198/ejcs.5121.3548

Abstract:
A tricyclic caged-nitramine structure having embedded RDX base has been designed. It also has three etheric linkages in the cage structure. In that sense it reminds TEX structure but it has much better oxygen balance than RDX and TEX. Then two hetero atom exchange operation (N to O replacement) at a time has been carried out to produce different isomeric structures. Through optimization process (B3LYP/6-311++G(d,p)) they have yielded some conformers and stereoisomers. The effect of heteroatom replacement on various geometrical, quantum chemical and spectral properties of the isomers have been investigated and discussed.
Earthline Journal of Chemical Sciences, Volume 5, pp 19-34; doi:10.34198/ejcs.5121.1934

Abstract:
FOX-7 is a push-pull type conjugated system which attracts attention as an insensitive high energy material. The present study considers its titanium composite within the restrictions of density functional theory at the levels of B3LYP/LANL2DZ and B3LYP/6-311++G(2df,2p). The results indicate that the titanium atom transfers some electron population to the organic component, thus forces one of the N-O bonds to rupture. Various structural, quantum chemical and UV-VIS spectral data are collected and discussed.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 5, pp 1-17; doi:10.34198/ejcs.5121.117

Abstract:
Interaction of 1,1-diamino-2,2-dinitroethene which is a well known explosive called FOX-7 and copper atom is investigated computationally in the form of 1:1 composite, at the levels of UB3LYP/6-31++G(d,p) and UB3LYP/LANL2DZ within the restrictions of density functional theory. Some geometrical, spectral and quantum chemical data have been obtained and discussed. The both levels of computational approach yield geometries in accord with each other but LANL2DZ basis set produced unreasonable charges for the atoms of the composite. However, both of the methods indicate that copper atom donates some electron population to the organic component meantime the nitro groups change their conformation by twisting about the C-NO2 bonds. Thus, the push-pull character of the system varies which should affect some of the explosive properties, beside the others.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 4, pp 243-259; doi:10.34198/ejcs.4220.243259

Abstract:
Fuscin, a natural product having various functionalities, may exhibit 1,3- and 1,5-proton tautomerism, as well as valence tautomerism via its 1,5-proton tautomer. All those possible forms are investigated within the realm of density functional theory with the constraints of B3LYP/6-311+G(d,p) level. NICS(0) calculation has been performed for the valence tautomer which possesses a benzenoid ring. The tautomers are found to be stable structures but the valence tautomer is the least likely one. Some QSAR, quantum chemical and spectral properties are obtained and discussed.
K. Abdu, M. Adamu
Earthline Journal of Chemical Sciences, Volume 4, pp 227-242; doi:10.34198/ejcs.4220.227242

Abstract:
Bioactive secondary metabolites can be isolated from medicinal plants as antimicrobial agents. Based on ethnopharmacological relevance, Adenanthera pavonina L. is recognized as a plant with good medicinal values and forms the integral part systems of traditional medicine in Borno state, and other parts of Nigeria. Despite the widespread used, most of the information available to consumers about the plant is not backed by credible scientific data. Only a limited number of studies have probed into the scientific evidence for bioactivity and safety of this medicinal plant. Such studies rarely progress to isolation and evaluation of the active antimicrobial agents. In the present study, four solvent-extract (ethanol, ethyl acetate, chloroform and n-hexane) were subjected to antimicrobial activity test against E. coli (E.C), S. typhi (S.T), S. aureus (S.A), A. flavus (A.F), C. albican (C.A) and M. specie (M.S) and toxicity test against Artemia salina. The ethyl acetate extract showed outstanding activity against the microbes (bacteria and fungi) and Artemia salina, respectively. The activity and toxicity effects of the ethyl acetate extract suggests the presence of active antimicrobial agents and hence provides a way forward for column chromatographic isolation of the targeted Antimicrobial agents. The targeted compounds isolated (AP-X38 and AP-X44) were also subjected to antimicrobial test using three bacterial species and found to be even more active that the solvent extract of ethyl acetate. This study justifies part of ethno medicinal claims on the plant.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 4, pp 209-225; doi:10.34198/ejcs.4220.209225

Abstract:
FOX-7 as an energetic material is getting more and more popular as the constituents of various ammunitions. On the other hand, boronic species attract attention as fuels in rocket engineering. The present study, within the constraints of density functional theory, considers some composites of them, that is FOX-7+B2H6, FOX-7+2BH3 and FOX-7+BH3. The calculations at the B3LYP/6-311++G(d,p) level indicate that all the components are structurally stable in the composites although they interact with each other electronically. Various quantum chemical and QSAR data are obtained and discussed.
Zaid Hameed Mahmoud, Omar Dhaa Abdalstar, Noor Sabah
Earthline Journal of Chemical Sciences, Volume 4, pp 199-208; doi:10.34198/ejcs.4220.199208

Abstract:
In modern world, gas sensors play important role in many fields of technology used for air pollution, breath analysis, public safety and many others. Gas sensor based semiconductor metal oxide is mostly used in these applications because of low cost, ease-to-use, high sensitivity and lower power consumption. This paper gives an overview about the semiconductor metal oxide and reviews why using it as sensing of gases in electrical applications and then it addresses to the work mechanism of a sensor to sensing H2S gas.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 4, pp 183-197; doi:10.34198/ejcs.4220.183197

Abstract:
Curcumin is a well known natural product having some health benefits. In the present study, within the constraints of density functional theory (at the level of B3LYP/6-31G(d,p)), some configurational isomers of curcumin and their keto-enol tautomers have been investigated. Some quantum chemical, QSAR and spectral data of them have been obtained and discussed.
Mohammed Alwan Farhan
Earthline Journal of Chemical Sciences, Volume 4, pp 175-182; doi:10.34198/ejcs.4220.175182

Abstract:
We often hear about cases of incompatibility of the blood of newly married couples, where it results in fears of fetal blood breakdown and others. The same problem generates by transferring blood from a donor to a recipient. This mini-review discusses this problem, outlines the possible reasons for blood aggregation and its negative effects and gives tips to avoid this problem in the future.
Sisay Awoke, Chalachew Gedamu
Earthline Journal of Chemical Sciences, Volume 4, pp 155-173; doi:10.34198/ejcs.4220.155173

Abstract:
One of the Ethiopian endemic plants used traditionally as medicine for different diseases is Rumex abyssinicus. It is widely known as ‘Meqmeqo’ in Amharic. The aim of this study was to isolate and characterize compounds from the root of R. abyssinicus and to test their bioactivities of solvent fractions of the extract. The crude extract was extracted from dried powdered root of the plant with methanol. Then it was fractionated with n‑hexane and ethyl acetate with increasing polarity. The yellow powder obtained from ethyl acetate fractionation was applied to column chromatographic separation that led to the isolation of two compounds, diisobutyl phthalate and emodine. Finally, antibacterial evaluation of the ethyl acetate and methanol soluble portions were carried out against four pathogenic bacteria. Both methanol and ethyl acetate soluble portions inhibited all selected bacterial in better at high concentrations.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 4, pp 137-153; doi:10.34198/ejcs.4220.137153

Abstract:
Diaminodinitroethylene (DADNE) has three constitutional isomers, geminal, cis and trans. The geminal one is the well known FOX-7 explosive. It is a push-pull type molecule. In the present study, within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p), two cyclic dimeric structures of DADNE are investigated quantum chemically. Also their mono ionic forms have been investigated (unrestricted treatment). All the structures are found to be stable. Various quantum chemical and spectral data are collected computationally and discussed.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 4, pp 115-136; doi:10.34198/ejcs.4220.115136

Abstract:
Diaminodinitroethylene (DADNE) has three isomers including the well known geminal isomer, FOX-7. In the present study, the homolytic cleavage of one of the C-NO2 bonds of these isomers has been considered within the constraints of density functional theory at the level of UB3LYP/6-311++G(d,p). Transition states for that type of bond rupture are obtained. Various quantum chemical properties of the parent compounds and the decomposed systems are obtained, compared and discussed. Also the activation energies are calculated. The transition state originating from cis DADNE and the one from the geminal DADNE are found to be the most and least stable ones, respectively among the all.
Ishaq Yahaya Lawan, Mohammed Muftahu Beli, Mohammed Adamu, Fatima Baba Isah, Maryam Abubakar
Earthline Journal of Chemical Sciences, Volume 4, pp 105-114; doi:10.34198/ejcs.4220.105114

Abstract:
Schiff base ligand derived from glycine and benzaldehyde was synthesized together with its metal complexes (zinc and cobalt). The solubility, IR analysis and conductivity measurement were carried out. Antibacterial activities were evaluated using well-diffusion method. The bacterial assay was carried out on two pyogenic bacteria E. coli and Staphylococci and the results showed that the complexes have high antibacterial activity.
Earthline Journal of Chemical Sciences, Volume 4, pp 89-104; doi:10.34198/ejcs.4220.89104

Abstract:
Flindersine is a natural product of plant kingdom. Its structure contains a lactam group which could undergo 1,3-type proton tautomerism. It also has an embedded pyran moiety which might show valence tautomerism. Presently, those tautomers are investigated within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p). Certain quantum chemical output has been collected compared and discussed. Also the possibility of valence tautomerism has been searched by proposing two transition state paths.
Earthline Journal of Chemical Sciences, Volume 4, pp 77-88; doi:10.34198/ejcs.4220.7788

Abstract:
Some geometrical isomers of tetranitro-tetraazabicyclonanones (the titled compounds) and some of their constitutional isomers are investigated quantum chemically at the level of B3LYP/6-311++G(d,p). The constitutional isomers differ from the title compounds by the position of the carbonyl group. All the structures are nitramines (actually nitramides of organic sense). The constitutional isomers considered are capable of exhibiting proton tautomerism (keto-enol type). The tautomers have also been subjected to density functional treatment at the same level of calculation. For all the structures various electronic, energetic and spectral data have been collected and discussed.
Birame Ndiaye, Momar Ndiaye, Benita Pérez Cid, Abdoulaye Diop, Ibrahima Diagne, Dame Cissé, Cheikh Tidiane Dione, Maoudo Hane
Earthline Journal of Chemical Sciences, Volume 4, pp 67-76; doi:10.34198/ejcs.4120.6776

Abstract:
Paguellus bellottii fish proceeding from Soumbedioune beach (Senegal) were analyzed to evaluate their contents of total mercury and methylmercury. Simplified analytical procedures (microwave digestion and ultrasonic assisted extraction) were used for sample preparation. The total mercury content in fish varied between 0.0626-0.3542 µg/g, dry weight. The ANOVA analysis allows to conclude that significant differences (p
Abdurrahman Hudu, Shuaibu Adam Saeed, Sani Muhammad Gumel
Earthline Journal of Chemical Sciences, Volume 4, pp 53-66; doi:10.34198/ejcs.4120.5366

Abstract:
Natural colourant was extracted from beetroot (Beta vulgaris) with Soxhlet apparatus using water, ethanol, ethyl acetate and aqueous methanol (50%). Methanol (50%) gave a higher yield of dyestuff than the other solvent. The stability of the dye on pH and temperature was best found to be 4.5 and 50ºC respectively. The purification and separation of the extract was done using TLC and micro column, the better Rf values were found to be 0.47, 0.36 and 0.24 when methanol and hexane (4:1) were used as the solvent. FTIR was used to characterize the extract and it showed that active component in the dye was present. Analysis of the dye was done with UV/visible spectrophotometry at a 538 λmax. The cotton fabrics were dyed with crude extract and a mordant (ferrous sulphate and alum) under conventional dyeing techniques; pre-mordanting and meta-mordanting, adopting a well-known vat dyeing method. The dyed fabric possessed very good fastness to light, rub and press but fair wash fastness. Ferrous sulpate as a mordant gave a better % exhaustion on dyed cotton and the dyeing was best achieved with pre-mordanting techniques. The antimicrobial activity test showed that, the extract was active against Staphylococcus aureus, Escherichia coli, and Aspergillus niger but non-active against Candida albican.
Funmilayo I. Adeniyi, Mary B. Ogundiran
Earthline Journal of Chemical Sciences, Volume 4, pp 15-34; doi:10.34198/ejcs.4120.1534

Abstract:
Geopolymer, an inorganic polymer is a greener alternative to Portland cement because of less CO2 emissions generated during its synthesis. Main precursors needed for its formation is silica and alumina. Geopolymer source materials are primarily fly ash, blast furnace slag, calcined kaolin clays. Ijero-Ekiti kaolin clay that is rich in silica and alumina is relatively abundant in Nigeria. Hence, the aim of this study was to develop geopolymer binder and mortars using Ijero-Ekiti calcined clay, blast furnace slag and river sand. Chemical and structural characterisation of source materials was determined. Geopolymer binders were synthesised at varying proportions of clay and BFS. The binder that gave the optimum compressive strength was used to prepare geopolymer mortars with sand at varying mix ratios with 8M NaOH/NaSi2O3 solution at ambient temperature. Mechanical, structural and durability properties of the geopolymer products were investigated. FTIR spectrum of Ijero-Ekiti calcined clay showed a disappearance of surface OH groups when compared to its raw clay, confirming the transformation of kaolinite to metakaolinite. The calcined clay was composed mainly of silicon oxide and aluminium oxide. Si-O stretching vibration decreased as the BFS content increased in the binders. The water absorption values substantiated the low porosity of the binders. The geopolymer mortars compressive strength was in accordance with ASTM standard. The results confirmed the suitability of Ijero-Ekiti calcined clay as a geopolymer precursor and its combination with blast furnace slag can be used as a greener alternative to Portland cement.
Earthline Journal of Chemical Sciences, Volume 4, pp 35-51; doi:10.34198/ejcs.4120.3551

Abstract:
Amino and nitro substituted 1,2,5-oxadiazole-2-oxide isomers and their ring-opened nitroso forms have been subjected to density functional treatment at the level of B3LYP/6-311++G(d,p). The transition states for the ring opening processes are obtained and the corresponding activation energies have been calculated. Also, 1,3- and 1,5-proton tautomerism yielding imine, oxime and aci forms are investigated. For all the structures, the stabilities, the HOMO, LUMO energies and the interfrontier molecular orbital energy gaps are obtained and the effects of substituents (NH2 and NO2) are discussed.
Earthline Journal of Chemical Sciences, Volume 4, pp 1-14; doi:10.34198/ejcs.4120.114

Abstract:
Cis-1,4-Dinitroglycoluril, known as DINGU, is an insensitive explosive. To investigate the compatibility of it and its nitramine isomers with magnesium, some model composites of them have been subjected to density functional treatment at the level of B3LYP/6-31++G(d,p). Within the restrictions of the theory and the level of calculations performed, it has been found that most of the composites considered are unstable and undergo N-NO2 bond rupture. Moreover, it has been in one case found that the elongation of nitramine bond is dictated by the way of approach of the Mg atom to the organic component. Some physical and molecular orbital properties of the systems are obtained and discussed.
Ishaq Yahaya Lawan, Shinggu D. Yamta, Abdurrahman Hudu, Kolo Alhaji Madu, Adamu Mohammad, Dung Davou Toma
Earthline Journal of Chemical Sciences pp 167-179; doi:10.34198/ejcs.3220.167179

Abstract:
This study was carried out to evaluate the efficiency of metals (Pb and Co) removal from solution using Detarium microcarpum seeds as adsorbent. The effect of initial concentration and adsorbent dosage on the adsorption process of these metals were studied, the percentage removal of these metals increased with increased in weight (0.5 -2.5g) in 50ml of the solution and the adsorption efficiency increased with increasing initial metal ion concentration (0.01-0.05 moldm−3). The percentage removal obtained for Lead and Cobalt were compared. The result of adsorption were fitted to Langmuir models and coefficients indicated favorable adsorption of Pb2+ and Co2+ ions on the adsorbents. The adsorption of Pb2+ and Co2+ in aqueous solution was in the following order (1400µm>420µm>150µm). More than 55.4% of studied Lead cations were removed by 1400µm, 47.2% by 420µm and 29.8% by 150µm. While for Cobalt cations only 53.2% by 1400µm, 38.6% by 420µm and 24% by 150µm respectively, from aqueous solution it was concluded that, activated Carbon derived from Detarium microcarpum seed is good in removing both lead and cobalt ions, which make it good absorbent.
Lemi Türker
Earthline Journal of Chemical Sciences pp 151-165; doi:10.34198/ejcs.3220.151165

Abstract:
Nitramines constitute an important class of explosive materials. In the present study three isomeric dinitro derivatives (nitramines) of the title structure have been investigated quantum chemically within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Certain energies, quantum chemical and spectral properties of these three isomeric dinitro derivatives of the parent tetraazatricyclo structure have been obtained and discussed.
Zaid Hamid Mahmoud, Noor Sabah Ahmed, Wafaa Shamkhi, Omar Dha’A
Earthline Journal of Chemical Sciences pp 141-149; doi:10.34198/ejcs.3220.141149

Abstract:
This review paper seeks into the present side of nanotechnology. It accords a compact painting of nanotechnology, preparing and its application in different fields such as solar cell, Robotics, medicine, computing and food technology etc. It is to transact with the future science of nanotechnology.
Lemi Türker
Earthline Journal of Chemical Sciences pp 121-140; doi:10.34198/ejcs.3220.121140

Abstract:
1,3,3-Trinitroazetedine (TNAZ) is a powerful but insensitive energetic compound having C-NO2 and N-NO2 groups attached to a four-membered backbone. Aluminum powders are often added to explosives in order to have enhanced blast effect, etc. In the present study, aluminized TNAZ system is modeled for 1-3 Al atom(s) per TNAZ molecule within the restriction of density functional theory at the levels of UB3LYP/6-311++G(d,p) and UB3LYP/cc-PVDZ. Certain structural, physical and quantum chemical properties are obtained and discussed. The considered properties are found to be highly dependent on the multiplicity (thus the number of Al atoms present) of the composite systems considered. Also, calculated IR and UV-VIS spectra of the composites have been presented.
Usman Bashir Mahmud, Ishaq Yahaya Lawan, M. S. Dagari
Earthline Journal of Chemical Sciences pp 93-120; doi:10.34198/ejcs.3120.93120

Abstract:
The purpose of this research is to determine the impacts of acetyl acetone on zinc uptake and oxidative stress in cucumber (Cucumis sativus) seedlings grown in hydroponic solutions. Thirty seedlings of cucumber were collected from Kura local government area Kano, Kano state. Concentrations of Zn2+ in the hydroponics were varied from 0.000 to 0.025 mol dm-3 and of acetyl acetone were also varied from 0.000 to 0.025 mol dm-3. The seedlings were replanted and kept at Department of Agriculture Kano University of Science and Technology, Wudil garden. The weight of plants increased significantly (p0.05) with concentration of acetyl acetone in the absence of Zn2+. In the presence of acetyl acetone and Zn2+ plant weight decreased highly insignificant (p>0.05). Leaf fall was observed from plants in all hydroponic, the number of falling leaves was insignificant (p>0.05) with concentration of Zn2+ but it is insignificant (p>0.05) with concentration of acetyl acetone and highly insignificant in the presence of acetyl acetone and Zn2+ (p>0.05). The volume of the solution decreased highly significant (p0.05). The pH values of treated hydroponics before replanting and after harvest were insignificant with increased in the concentration of Zn2+ (p>0.05). Both shoot and root zinc accumulated were insignificant at lower concentration of Zn2+ (p>0.05) and significant at higher concentration of Zn2+ (p0.05) at lower concentration of Zn2+ and significant at higher concentration of Zn2+ (p>0.05) in treated plants compared to control. The chlorophyll, carotenoid and proline content varied in the presence and absence of acetyl acetone and or combination of the two, with (p0.05).
Lemi Türker
Earthline Journal of Chemical Sciences pp 77-91; doi:10.34198/ejcs.3120.7791

Abstract:
Calcium dication has an important role at various stages of blood coagulation mechanism. On the other hand, pindone is an important anticoagulant rodenticide which undergoes 1,3-type proton tautomerism to yield two enolic isomers of pindone. Although, the anticoagulant mode of action of pindone is attributed to blocking of a liver enzyme responsible for the recycling of vitamin K, nothing is known about whether the interaction of it with calcium dication has some role as well. In the present study, the interactions of pindone and its tautomers with Ca++ have been investigated within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p). It has been found that Ca++ highly affects pindone and its tautomers in many respects at the molecular level, hence their anticoagulation effect should vary.
Ishaq Yahaya Lawan, Fatima Khalil Abdullah, Sani Idris, Shinggu D. Yamta, Abdurrahman Hudu
Earthline Journal of Chemical Sciences pp 61-76; doi:10.34198/ejcs.3120.6176

Abstract:
This research discusses a detail optimization of Eucalyptus camaldulensis seeds extract as corrosion inhibitor for aluminum coupons in HCl using weight loss measurement and kinetic study. The result shows that the maximum inhibitor efficiency was obtained at a concentration of 2.0 (%W/V). However the highest inhibitor efficiency of 85% was obtained at 50ºC and the least inhibitor efficiency of 29% was obtained at 30ºC. Thermodynamic consideration revealed that adsorption of inhibitor of aluminum surface was exothermic and consistent with chemical adsorption mechanism.
M. Suleiman, A. Y. Khadija, Y. Nasiru, A. A. Garba, M. Alhassan, H. J. Bello
Earthline Journal of Chemical Sciences pp 51-59; doi:10.34198/ejcs.3120.5159

Abstract:
The peels of Eichhornia crassipes were evaluated for its proximate and anti-nutritional composition. The results show that the moisture, ash, crude protein, crude lipid, crude fibre, available carbohydrate and energy value were 89.20 ± 0.23% weight wet, 18.20 ± 0.21 %, 8.2 ± 0.18 %, 2.20 ± 0.03 %, 21.56 ± 0.10 %, 49.98 ± 0.48 % and 252.52 ± 0.50 kcal/100g dry weight respectively. The result of minerals analysis showed that the grass is a good source of both macro and micro elements with calcium as predominant. The result shows that the hydrocyanic acid, nitrate, oxalate and phytate were 0.56 ± 0.01 mg/100gDW, 0.38 ± 0.01 mg/100gDW, 0.33 ± 0.05 mg/100gDW and 4.06 ± 1.69 mg/100gDW. The results indicate that if the grass is properly exploited and processed, they could be a high quality and cheap source of carbohydrates and minerals supplement in the formulation of animal feeds.
Lemi Türker
Earthline Journal of Chemical Sciences pp 35-50; doi:10.34198/ejcs.3120.3550

Abstract:
Pindone is a rodenticide having three keto groups in its structure. Presently, 1,3-type keto-enol tautomerism of pindone has been studied within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Various structural and quantum chemical properties of these tautomers have been obtained, compared and discussed. Endocyclic and exocyclic enol forms of pindone are accompanied by dipole moment vectors having opposite directions. The endocyclic enol structure is found to be more stable than the exocyclic enol and pindone. IR and UV-VIS spectra are obtained. NICS(0) values are calculated to visualize the effect of tautomerism on the local aromaticity of the structures considered.
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