Structure and dft calculations of 2-{[3-methyl-3-phenyl-cyclobutyl)- thiazol-2-yl]-hydrazonomethyl}-phenol

被引：7

作者：

Güntepe F. ^{[1
]}

Saraçoglu H. ^{[1
]}

Çaliskan N. ^{[1
]}

Yüksektepe Ç. ^{[2
]}

Çukurovali A. ^{[3
]}

机构：

[1] Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139 Kurupelit, Samsun

[2] Department of Physics, Faculty of Science, Cankiri Karatekin University, 18100 Ballica, Cankiri

[3] Department of Chemistry, Faculty of Arts and Sciences, Firat University

来源：

Journal of Structural Chemistry | 2011年 / 52卷 / 3期

关键词：

Crystal structure; DFT calculations; IR spectroscopy;

D O I：

10.1134/S002247661103022X

中图分类号：

学科分类号：

摘要：

The title compound 2-{[3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]- hydrazonomethyl}-phenol (C21H21N3S 1O1) crystallizes in the P-1 triclinic space group with a = 5.8880(4) Å, b = 9.5618(5) Å, c = 17.0484(10) Å, α = 80.214(5)°, β = 80.532(5)°, γ = 80.116(5)°. In addition to molecular geometry and packing from X-ray experiment, we have also calculated the molecular geometry and vibrational frequencies of the title compound in the ground state using density functional theory DFT (B3LYP) with the 6-31G(d,p) basis set. Apart from this, the structure of the title compound is characterized by 1H NMR, 13C NMR, IR and UV-vis. Spectra, and the experimental emission energies are compared with the HOMO-LUMO energy gaps calculated by the DFT method. Copyright © 2011 by F. Güntepe, H. Saraçoglu, N. Çaliskan, Ç. Yüksektepe, and A. Çukurovali.

引用

页码：596 / 601

页数：5

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