Earthline Journal of Chemical Sciences https://earthlinepublishers.com/index.php/ejcs <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: 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="http://creativecommons.org/licenses/by/4.0/" rel="license">Creative Commons Attribution 4.0 International License</a>.</p> ejcs@earthlinepublishers.com (D. Kavitha) editor@earthlinepublishers.com (K. Jhansi Rani) OJS 3.1.2.1 http://blogs.law.harvard.edu/tech/rss 60 Interaction of DMAZ and TEMED - A DFT Treatise https://earthlinepublishers.com/index.php/ejcs/article/view/637 <p>In the present study, interaction of DMAZ and TEMED has been investigated within the limitations of density functional theory at the level of B3LYP/6-31++G(d,p). DMAZ is an explosive material but it is also oxidant constituent of some hypergolic systems. TEMED or TEMEDA acts as the partner of DMAZ. The interaction has been investigated and the findings reveal that in the absence of any hypergolic reaction, the interaction is of mainly electrostatic in nature, no bond cleavages or new bond formations happen. The variations are only of conformational in character. The composite is electronically stable in the static conditions and thermally favorable. Some quantum chemical, electronic and spectral data have been collected and discussed.</p> Lemi Türker Copyright (c) https://earthlinepublishers.com/index.php/ejcs/article/view/637 Fri, 11 Nov 2022 00:00:00 +0000 Cystodytin L, a Pyridoacridine Alkaloid from the Senegalese Tunicate Cystodytes sp. https://earthlinepublishers.com/index.php/ejcs/article/view/645 <p style="text-align: justify;">Chemical investigation of the brown-colored tunicate <em>Cystodytes sp. </em>yielded six pyridoacridine alkaloids, including the known metabolites arnoamine C (<strong>1</strong>), styelsamine C (<strong>2</strong>), cystodytin B (<strong>3</strong>), E (<strong>4</strong>) and G (<strong>5</strong>) and the new compound, cystodytin L (<strong>6</strong>).</p> <p style="text-align: justify;">Their chemical structures were established on the basis of combination of [α]<sub>D</sub>, physical and spectroscopic methods 1D and 2D NMR, in addition to mass spectrometry and comparison with literature data. The absolute configuration of C-12 in compounds 4-6 was identified as <em>R</em> by electronic circular dichroism (ECD) spectroscopy coupled with time-dependent density functional theory calculations.</p> Mohamet Diop, Abou Moussa Sow, Mouhamadou Fofana, Bédié Mbow, Dior Samb Copyright (c) https://earthlinepublishers.com/index.php/ejcs/article/view/645 Sun, 27 Nov 2022 00:00:00 +0000 Syntheses & Antioxidant Activity of 1-Isonicotinoyl-4-phenylthiosemicarbazide and Crystal Structures of N-Phenyl-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine Hydrochloride and 4-Phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione derived from 1 Isonicotinoyl-4-phenylthiosemicarbazide https://earthlinepublishers.com/index.php/ejcs/article/view/648 <p style="text-align: justify;">The title compound C<sub>13</sub>H<sub>12</sub>N<sub>4</sub>OS (<strong>I</strong>) is synthetized from isonicotinic hydrazide and isothiocynate. Compounds C<sub>13</sub>H<sub>11</sub>N<sub>4</sub>OCl (<strong>II</strong>) and C<sub>13</sub>H<sub>10</sub>N<sub>4</sub>S (<strong>III</strong>) where obtained upon reaction of (<strong>I</strong>) with Fe(II) or Mn(II) salts. Compound (<strong>II</strong>) is heterocyclic 1,3,4-oxadiazole while compound (<strong>III</strong>) is heterocyclic 1,2,4-triazole. The 1,3,4-oxadiazol derivative is almost planar with dihedral angle of 2.66 (8) and 5.14 (8)° between 1,3,4-oxadiazole ring and phenyl and pyridinium rings respectively; the dihedral angle between the phenyl and pyridinium rings is 3.92 (8)°. The 1,2,4-triazole derivative is non-planar. The phenyl and pyridyl rings form dihedral angles of 58.35 (5) and 58.33 (5)°, respectively, with the 1,2,4-triazole ring; the dihedral angle between the phenyl and pyridyl rings is 36.85 (4)°. In the compound (<strong>II</strong>) intramolecular hydrogen bonds of type N—H···Cl, C—H···N and C—H···Cl resulting in <em>S</em>(6) ring stabilize the structure. Intermolecular hydrogen bonds of type N—H···N, C—H···N, C—4···Cl link the molecule thus forming a three-dimensional network. In the structure of compound (<strong>III</strong>), intermolecular hydrogen bonds of type N—H···N, C—H···N, C—H···S1,link the monomer in a three-dimensional network.</p> Ndama Faye, Bédié Mbow, Aïssatou Alioune Gaye, Cheikh Ndoye, Mayoro Diop, Grégory Excoffier, Mohamed Gaye Copyright (c) https://earthlinepublishers.com/index.php/ejcs/article/view/648 Sun, 04 Dec 2022 00:00:00 +0000 Some Tautomers of Amrinone and their Interaction with Calcium Cation - DFT Treatment https://earthlinepublishers.com/index.php/ejcs/article/view/651 <p>Amrinone, is a&nbsp;pyridine&nbsp;phosphodiesterase 3 inhibitor. It is prescribed to patients suffering from congestive heart failure. In the present study, amrinone and it tautomers have been studied computationally within the limitations of the density functional theory and the basis set employed (B3LYP/6-31++G(d,p)). The calculations have also been extended to interaction of those tautomers with calcium cation. All the tautomers and their composites with the calcium cation are electronically and structurally stable. Some quantum chemical and spectral properties of those systems have been obtained and discussed.</p> Lemi Türker Copyright (c) https://earthlinepublishers.com/index.php/ejcs/article/view/651 Wed, 07 Dec 2022 00:00:00 +0000 Arsenic and Trace Metal Concentrations in Tissues of Two Economically Important Fish Species (Chrysichthys nigrodigitatus and Sarotherodon melanotheron) from Western Ebrie Lagoon, Côte d’Ivoire https://earthlinepublishers.com/index.php/ejcs/article/view/661 <p>Total concentrations of trace metals Hg, Cd, and Pb, and metalloid As were measured monthly (December 2014 to November 2015) in two fish species, <em>Chrysichthys nigrodigitatus </em>and <em>Sarotherodon melanotheron </em>at five sites in the western part of the Ebrie Lagoon (Côte d’Ivoire). Results indicated that<em> Chrysichthys nigrodigitatus</em> muscle accumulated significant amount of total Hg, Cd, and As than <em>Sarotherodon melanotheron</em>, while no significant difference was found for Pb. Average total Hg and As concentrations showed opposite spatial trends, while Pb and Cd registered no spatial variation in <em>Chrysichthys nigrodigitatus</em>. On contrary, insignificant seasonal variation was observed for average total Hg, Cd, Pb, and As concentrations in <em>Sarotherodon melanotheron</em>. In overall, Cd and Pb concentrations in fish exceeded the safety limits set by the European Commission in 10 to 40% of the total individuals, but the maximum safe weekly consumption values of fish estimated were very high and unlikely to be reached by local communities.</p> Ayénan Marc-Olivier Togbé , Koffi Marcellin Yao , Kakou Charles Kinimo , Kouamé Victor Kouamé , Boua Celestin Atsé , Abiba Sanogo Tidou Copyright (c) https://earthlinepublishers.com/index.php/ejcs/article/view/661 Wed, 04 Jan 2023 00:00:00 +0000 Diazoxide and its Tautomers - A DFT Treatment https://earthlinepublishers.com/index.php/ejcs/article/view/662 <p>Diazoxide have several potential effectors that may potentially contribute to cardio protection. It is used&nbsp;to manage symptoms of hypoglycemia that is caused by pancreas cancer, surgery, or other conditions. It also acts as a non-diuretic antihypertensive agent. Diazoxide possessing various tautomeric forms should display variable biological properties depending on its tautomer content. It may exhibit 1,3- and 1,5-type proton tautomerism. Presently, all those possible tautomeric forms are considered. All the calculations have been performed within the realm of density functional theory with the constraints of B3LYP/6-311++G(d,p) level. All the tautomers are electronically stable and thermo chemically favorable formation values at the standard conditions. Some quantum chemical and spectral properties of those tautomeric systems as well as nucleus-independent chemical shift (NICS) values have been obtained and discussed.</p> Lemi Türker Copyright (c) https://earthlinepublishers.com/index.php/ejcs/article/view/662 Thu, 05 Jan 2023 00:00:00 +0000 Synthesis and Characterization of the 2-(-(2-(-2-hydroxy-3-methoxybenzylideneamino)propylimino)methyl)-6-methoxyphenol dimanganese(III) Complex containing μ(O,O’)-nitrito-aqua Ligands https://earthlinepublishers.com/index.php/ejcs/article/view/670 <p>Single crystal of new nitrito bridged Mn(III) dinuclear compound {[Mn(<em>L</em>)(H<sub>2</sub>O)](<em>μ</em>-NO<sub>2</sub>)[Mn(<em>L</em>)(H<sub>2</sub>O)]}.(ClO<sub>4</sub>) has been synthesized in the absence of nitrite source. The compound was characterized by elemental analysis, IR spectroscopy and single crystal X‑ray diffraction. The compound crystallizes in the&nbsp;triclinic system in the space group P‑1 with <em>a</em> = 12.4175(3)Å, <em>b</em> = 13.6360(4) Å, <em>c</em> = 12.8207(5) Å, <em>α</em> = 74.876(3)°, <em>β&nbsp;</em>=&nbsp;89.064(2)°, <em>γ</em> = 85.361(2)°, <em>V</em> = 2159.39(11) Å<sup>3</sup>, <em>Z</em> = 9, <em>D</em><sub>c</sub> = 1.489 Mg m<sup>-3</sup>. Each of the two ligand molecules encapsulates one Mn(III) ion in tetradentate fashion through two phenolate oxygen atoms and two azomethine nitrogen atoms. The two methoxy oxygen atoms of each ligand molecule remain uncoordinated. In the structure, each manganese(III) ion is situated in a N<sub>2</sub>O<sub>4</sub> inner. The environment around each Mn(III) cation is best described as a distorted square pyramidal geometry, in which the equatorial plane is occupied by the atoms from the ligand molecule and the axial positions are occupied by one oxygen atom of a coordinated water molecule and one nitrito oxygen atom. The two Mn(III) ions are bridged though one <em>μ</em><sub>1,3</sub>-nitrito group. Numerous intermolecular hydrogen bonds, established between water molecules as donors and phenoxo or methoxy oxygen atoms as acceptors, connect the dinuclear units into three-dimensional network.</p> Alassane Saïdou Diallo, Bocar Traoré, Moussa Dieng, Ibrahima Elhadj Thiam, Simon Coles, James Orton, Mohamed Gaye Copyright (c) https://earthlinepublishers.com/index.php/ejcs/article/view/670 Mon, 30 Jan 2023 00:00:00 +0000