Experimental and ab initio computational studies on Dimethyl-(4-{4-{3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine

Bulletin of the Korean chemical society

Alaaddin Cukurovali¹  Hanife Saraço&287lu¹  Ibrahim Yilmaz¹  Çi&287dem Yüksektepe¹  Nezihe Çal©¥&351kan¹ 

关键词: Synthesis;    Crystal structure;    Vibrational frequency;    DFT;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown