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N '-(2-methoxy-benzylidene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic hydrazide: X-ray structure, spectroscopic characterization and DFT studies

Date

2012

Author

Inkaya, Ersin
Dincer, Muharrem
Ekici, Oner
Cukurovali, Alaaddin

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Abstract

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.

Source

Journal of Molecular Structure

Volume

1026

URI

https://doi.org/10.1016/j.molstruc.2012.05.059
https://hdl.handle.net/20.500.12712/16293

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  • Scopus İndeksli Yayınlar Koleksiyonu [14046]
  • WoS İndeksli Yayınlar Koleksiyonu [12971]



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