期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1026, 期 -, 页码 117-126出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2012.05.059
关键词
X-ray structure determination; IR and NMR spectroscopy; DFT calculations; Cyclobutane; Non-linear optical properties
资金
- Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey [F-279]
In this work, the structure of N'-(2-methoxy-benzylidene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic hydrazide, (C24H24ClN3O2S), was characterized by X-ray single crystal diffraction technique, IR-NMR spectroscopy and quantum chemical computational methods as both experimental and theoretically. The compound crystallizes in the orthorhombic space group P na2(1) with a = 14.4170 (4) angstrom, b = 11.5441(4) angstrom, c = 27.8420 (8) angstrom and Z = 8. X-ray study shows that crystal has two independent molecules in the asymmetric unit. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) basis set and compared with the experimental data. To determine conformational flexibility, molecular energy profile of the tittle compound was obtained by semi-empirical (AM1) with respect to selected degree of torsional freedom, which was varied from -180 degrees to + 180 degrees in steps 10. From the optimized geometry of the molecule, vibrational frequencies, gauge-independent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values, molecular electrostatic potential (MEP) distribution, non-linear optical properties, frontier molecular orbitals (FMOs) of the title compound have been calculated in the ground state theoretically. (C) 2012 Elsevier B.V. All rights reserved.
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