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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 12
BKCSDE 31(12)
December 20, 2010 

 
Title
Experimental and ab initio computational studies on Dimethyl-(4-{4-{3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine
Author
Çi&287;dem Yüksektepe*, Hanife Saraço&287;lu, Nezihe Çalı&351;kan, Ibrahim Yilmaz, Alaaddin Cukurovali
Keywords
Synthesis, Crystal structure, Vibrational frequency, DFT
Abstract
A new hydrazone derivative compound has been synthesized and characterized by IR, 1H-NMR, 13C-NMR and UV-vis. spectroscopy techniques, elemental analysis and single-crystal X-ray diffraction (XRD). The new compound crystallizes in monoclinic space group C2/c. In addition to the crystal structure from X-ray experiment, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d, p), B3LYP/6-311G(d, p) and B3LYP/6-31G(d, p) methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. To determine conformational flexibility, molecular energy profile of (1) was obtained by semi-empirical (AM1) calculation with respect to a selected degree of torsional freedom, which was varied from ‒180o to +180o in steps of 10o. Molecular electrostatic potential of the compound was also performed by the theoretical method.
Page
3553 - 3560
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