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> Earthline Publishers, Madanambedu, Chittoor, Andhra Pradesh, India en-US Earthline Journal of Chemical Sciences 2581-9003 <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> Effect of Aluminum on 1,3,5,5-tetranitrohexahydropyrimidine (DNNC) - A DFT Treatment <p>DNNC is an explosive as well as an oxidant for propellants and pyrotechnics. It possesses C-NO<sub>2</sub> and N-NO<sub>2</sub> bonds. In the present study, DNNC and aluminum interaction has been investigated within the limitations of density functional theory at the level of unrestricted B3LYP/6-31++G(d,p). The composites having formula of DNNC+Al and DNNC+2Al are considered. Since aluminum has an unpaired electron in the ground state, various multiplicities arise for the composites of present interest. Some geometrical, physico chemical, quantum chemical and some spectral data have been obtained and discussed. The calculations within the constraints of the theory and the basis set employed have indicated that DNNC+Al (doublet) keeps its structural integrity but DNNC+2Al composite either in singlet or triplet case expels one of the geminally substituted NO<sub>2</sub> groups. However, the aluminum atom in each case acquires different kind of charge. The N-NO<sub>2 </sub>bonds remain intact in the presence of aluminum.</p> Lemi Türker Copyright (c) 2022-09-15 2022-09-15 9 1 1 16 10.34198/ejcs.9123.116 Experimental and Theoretical Assessments on Anticorrosion Performance of 2-(1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl) Acrylonitrile for Copper in 1M HNO3 <p>The present study was designed to determine the inhibition effect of 2-(1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl) acrylonitrile in 1M HNO<sub>3</sub> using a combined experimental and theoretical approach. Mass loss techniques revealed that 2-(1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl) acrylonitrile inhibition efficiency is dependent on its concentration and temperature. It has been shown that the studied molecule inhibits copper corrosion by an adsorption behavior by donating and accepting electrons. Kinetic parameters have been determined and discussed. Quantum chemical parameters calculated by means of density functional theory (DFT) have shown that studied molecule reactivity is strongly related to the electronic properties, which could help to understand the molecule-metal interactions. The reactive sites have been determined by means of Fukui Functions and dual descriptor. Quantitative structure-property relationship (QSPR) model introduced in this study was used to find a set of quantum chemical parameters capable of correlating the experimental and theoretical data in order to design more suitable organic corrosion inhibitors. The theoretically obtained results were found to be consistent with the experimental data reported.</p> Mougo André Tigori Aboudramane Koné Koffi Amenan Mireille Drissa Sissouma Paulin Marius Niamien Copyright (c) 2022-09-25 2022-09-25 9 1 17 45 10.34198/ejcs.9123.1745 Some Tautomers of Dacarbazine - A DFT Study <p>The present study considers some of dacarbazine tautomers having resulted from 1,3- and 1,5-proton migration. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) in order to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the tautomers of concern. Also local aromaticity of the imidazole ring in some of the tautomers having 6π-electrons has been obtained by calculating the nucleolus independent chemical shift values.</p> Lemi Türker Copyright (c) 2022-09-28 2022-09-28 9 1 47 62 10.34198/ejcs.9123.4762