FT-IR, FT-Rarnan spectra and ab initio DFT vibrational analysis of p-bromophenoxyacetic acid

被引：36

作者：

Sundaraganesan, N. ^{[1
]}

Meganathan, C.

Anand, B.

Lapouge, Christine

机构：

[1] Annamalai Univ, Dept Phys, Annamalainagar 608002, Tamil Nadu, India

[2] USTL, Ctr Etude Rech Laser Applicat, LASIR, F-59655 Villeneuve Dascq, France

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2007年 / 66卷 / 03期

关键词：

FT-IR spectrum; FT-Raman spectrum; density functional theory (DFT); p-bromophenoxyacetic acid;

D O I：

10.1016/j.saa.2006.04.025

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The Fourier transform Raman and Fourier transform infrared spectra of p-bromophenoxyacetic acid were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by HF and DFT (B3LYP) method with the 6-31G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental ones. A detailed interpretation of the infrared and Raman spectra of p-bromophenoxyacetic acid is reported on the basis of the calculated potential energy distribution. The theoretical spectrograms for the IR spectrum of the title molecule have been constructed. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：773 / 780

页数：8

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