Structure of (2<Emphasis Type="Italic">E</Emphasis>)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations |
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| Authors: | Reşat Ustabaş Mustafa Er Hakan Tahtaci Ufuk Çoruh |
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| Institution: | 1.Department of Middle Education, Education Faculty,Ondokuz Mayis University,Atakum-Samsun,Turkey;2.Department of Chemistry, Faculty of Science,Karabuk University,Karabuk,Turkey;3.Department of Polymer Engineering, Faculty of Technology,Karabuk University,Karabuk,Turkey;4.Computer Education and Instructional Technology Department, Education Faculty,Ondokuz May?s University,Atakum-Samsun,Turkey |
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| Abstract: | The molecular structure of (2E)-ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate was determined using X-ray diffraction. The crystals are triclinic: sp. gr. P1; Z = 2; the unit cell parameters a = 8.4747(7) Å, b = 8.9382(8) Å, c = 11.9913(10) Å. The title compound has two C–H···O type intramolecular hydrogen bonds, one C–H···O and one C–H···N type intermolecular hydrogen bonds. For theoretical calculations, the molecular structure was investigated by DFT/B3LYP method with 6-311G(d) and 6-311G(d, p) basis sets. The calculated and experumental results (bond lenghts, bond angles, and dihedral angles) were compared with each other. Total energy, dipole moment, and mulliken atomic charges were calculated using two different basis sets. |
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