Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole

被引：51

作者：

Buyukuslu, Halim ^{[2
]}

Akdogan, Mustafa ^{[1
]}

Yildirim, Gurcan

Parlak, Cihan

机构：

[1] Abant Izzet Baysal Univ, Sci & Arts Fac, Dept Phys, TR-14280 Bolu, Turkey

[2] Suleyman Demirel Univ, Dept Phys, TR-32260 Isparta, Turkey

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2010年 / 75卷 / 04期

关键词：

3-(5-Methylthiazol-2-yldiazeny1)-2-phenyl-1H-indole; HF; DFT method; MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; EXCITATION-ENERGIES; GEOMETRIC DERIVATIVES; METAL-IONS; BASIS-SETS; SEPARATION; SPECTRA; DYES; 4-(2-THIAZOLYLAZO)RESORCINOL;

D O I：

10.1016/j.saa.2010.01.003

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The optimized molecular structures, vibrational frequencies, corresponding vibrational assignments, thermodynamic properties, UV-vis spectra and atomic charges of 3-(5-methylthiazol-2-yldiazeny1)-2-phenyl-1H-indole molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods at 6-31G (d,p) basis set. The obtained bond lengths and bond angles have been seen to be good agreement with the experimental data. After calculated vibrational frequencies have been compared with each other, the correlation coefficient has been determined. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and energy band gap. Infrared intensities and Raman activities have been also reported. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1362 / 1369

页数：8

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