Author/Authors
Ferah, Buse Ondokuz Mayis University - Faculty of Arts and Sciences - Department of Physics, Turkey , Yilmaz, Ibrahim University of Karamanoğlu Mehmet Bey - Faculty of Science - Department of Chemistry, Turkey , Dinçer, Muharrem Ondokuz Mayis University - Faculty of Arts and Sciences - Department of Physics, Turkey , Çukurovali, Alaaddin Fırat University - Faculty of Sciences - Department of Chemistry, Turkey
Title Of Article
A COMPARATIVE STUDY ON 2-(2-BENZYLIDENEHYDRAZINYL)-4-(3-METHYL-3-PHENYLCYCLOBUTYL) THIAZOLE : X-RAY, HF AND DFT STUDIES
شماره ركورد
41885
Abstract
The title compound, 2-(2-benzylidenehydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole (C_21H_21N_3S) was prepared and characterized by X – ray single crystal diffraction and IR and NMR spectroscopies. The compound crystallizes in the triclinic space group P1̅ with a = 5.8973(4) Å, b = 10.4727(18) Å, c = 15.136(2) Å , α = 86.505(13)˚, β = 84.242(12)˚, γ = 89.870(13)˚ and Z = 2. The molecular geometry was optimized using Hartree-Fock and Density Functional Theory (DFT) (B3LYP) method with the 6-31G(d) basis set. Molecular electrostatic potentiel (MEP) and frontier molecular orbitals (FMO) were calculated by the HF/6-31G(d) method.
From Page
74
NaturalLanguageKeyword
Cyclobutane , X , Ray diffraction , Molecular modeling (MM) , Hartree , fock (HF) , Density functional theory (DFT)
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
To Page
90
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
Link To Document