Density functional theory study of Fourier transform infrared and Raman spectra of 2-amino-5-chloro benzonitrile

被引：55

作者：

Krishnakumar, V. ^{[1
]}

Dheivamalar, S. ^{[2
]}

机构：

[1] Periyar Univ, Dept Phys, Salem 636001, India

[2] Cauvery Coll Women, Dept Phys, Tiruchirappalli 620018, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2008年 / 71卷 / 02期

关键词：

2-Amino-5-chloro benzonitrile; Density functional theory; Vibrational analysis;

D O I：

10.1016/j.saa.2007.11.028

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The vibrational spectra of 2-amino-5-chloro benzonitrile (ACB) have been obtained by density functional theory (DFT) calculations. Normal coordinate analysis has been carried out to support the vibrational analysis. The results were compared with the experimental values. With the help of scaling procedures, the observed FTIR and FT Raman vibrational frequencies were analysed and compared with the theoretically predicted vibrational spectra. The assignments of bands to various normal modes of the molecules were also carried out. (C) 2008 Published by Elsevier B.V.

引用

页码：465 / 470

页数：6

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