X-ray and Theoretical Studies of 2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone |
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| Authors: | Re?at Ustaba? Ufuk Çoruh Mustafa Er Hakan Tahtaci |
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| Institution: | 1.Department of Middle Education, Education Faculty,Ondokuz May?s University,Atakum-Samsun,Turkey;2.Computer Education and Instructional Technology Department, Education Faculty,Ondokuz May?s University,Atakum-Samsun,Turkey;3.Department of Chemistry, Faculty of Science,Karabuk University,Karabuk,Turkey;4.Department of Polymer Engineering, Faculty of Technology,Karabuk University,Karabuk,Turkey |
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| Abstract: | The crystal structure of 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone was determined by X-ray diffraction method. The compound crystallizes in orthorhombic crystal system, sp. gr. Pbca. The atoms that constitute thiadiazole and phenyl rings do not form any significant deviation from the ring planes. Compound has two intermolecular N–H···N hydrogen bonds and one C–H···π interaction. Using DFT/B3LYP method with 6-31G(d), 6-311G(d), 6-311G(d, p), and 6-311++G(d, p) basis sets, the molecular geometry of the compound was optimised. Bond lenghts, bond angles, torsion angles, dihedral angles, and HOMO–LUMO were calculated from the optimised geometry of the compound. The results obtained by X-ray diffraction method were compared with the results obtained through four different basis sets. Total energy of the molecule was calculated for four different basis sets. |
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