Earthline Journal of Chemical Sciences <p style="text-align: justify;">The Earthline Journal of Chemical Sciences (e-ISSN: 2581-9003) (CODEN: EJCSB4) is a peer-reviewed international journal devoted to publishing original research articles, review articles as well as short reports containing substantial contributions in any direction of Chemical Sciences. The major areas covered by the journal include, but are not limited to, the following:&nbsp;Agricultural Chemistry, Analytical Chemistry, Biochemistry, Catalysis, Clinical Chemistry, Corrosion Chemistry, Environmental Chemistry, Food Chemistry, Green Chemistry, Industrial Chemistry, Inorganic Chemistry, Materials Chemistry, Molecular Chemistry, Organic Chemistry, Petrochemistry, Pharmaceutical Chemistry, Physical Chemistry, Phytochemistry, Polymer Chemistry, Structural Chemistry, Supramolecular Chemistry. Articles based on Chemical Engineering, Mathematical Chemistry and Chemical Education are also welcome.&nbsp;</p> en-US <p><img src="/public/site/images/ejcs/88x311.png"><br>This work is licensed under a <a href="" rel="license">Creative Commons Attribution 4.0 International License</a>.</p> (D. Kavitha) (K. Jhansi Rani) OJS 60 Effect of Copper on 1,1-Diamino-2,2-dinitroethene - A DFT Treatment <p style="text-align: justify;">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-NO<sub>2</sub> bonds. Thus, the push-pull character of the system varies which should affect some of the explosive properties, beside the others.</p> Lemi Türker Copyright (c) Mon, 21 Sep 2020 00:00:00 +0000 Effect of Titanium on FOX-7 - A DFT Treatment <p>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.</p> Lemi Türker Copyright (c) Thu, 01 Oct 2020 00:00:00 +0000 Some Novel Tricyclic Caged-Nitramines - A DFT Study <p>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.</p> Lemi Türker Copyright (c) Thu, 22 Oct 2020 00:00:00 +0000 Tensile Properties and Dye Uptake Assessment of Cotton Fabrics Sized with Corn (Zea mays) Starch and Sorghum (Sorghum bicolor) Starch <p>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 (<em>Zea mays</em>) and guinea corn (<em>Sorghum bicolor</em>) 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 (λ<sub>max</sub>) 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.</p> Oyetade Joshua Akinropo, Adewuyi Oluwafemi, Akinrinlola Olumide Copyright (c) Sat, 14 Nov 2020 00:00:00 +0000 Interaction of Carmustine Tautomers with Adenine - DFT Study <p>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.</p> Lemi Türker Copyright (c) Sat, 14 Nov 2020 10:15:42 +0000 Effect of Vacuum Contact Agitated Drying on Particle Size Distribution of Aspirin Powder and Aspirin Agglomerates <p>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.&nbsp; 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.</p> Zainab Ibrahim S. G. Adiya, Bintu Grema Mustafa Copyright (c) Wed, 18 Nov 2020 00:00:00 +0000 Interaction of 1,1-Diamino-2,2-Dinitroethylene with Aluminum and Gallium Admixture - DFT Treatment <p>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.</p> Lemi Türker Copyright (c) Sun, 22 Nov 2020 00:00:00 +0000