Vibrational spectra and DFT study of anticancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis

被引：55

作者：

Xavier, T. S. ^{[1
,2
]}

Rashid, Naghmana ^{[3
]}

Joe, I. Hubert ^{[1
]}

机构：

[1] Mar Ivanios Coll, Dept Phys, Ctr Mol & Biophys Res, Thiruvananthapuram 695015, Kerala, India

[2] St Xaviers HSS, Thiruvananthapuram 695571, Kerala, India

[3] Allama Iqbal Open Univ, Dept Chem, Islamabad, Pakistan

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2011年 / 78卷 / 01期

关键词：

Vibrational spectra; DFT calculation; PES scan; Normal coordinate analysis; NBO analysis; ICT; NONLINEAR-OPTICAL PROPERTIES; AB-INITIO; 2-SUBSTITUTED BENZIMIDAZOLES; ROTATIONAL BARRIER; FORCE-CONSTANTS; CHARGE-TRANSFER; GEOMETRIES; FIELDS;

D O I：

10.1016/j.saa.2010.10.013

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

FT-IR and FT-Raman spectra of the 2-(4-Bromophenyl)-1H-benzimidzole were recorded and analyzed in the solid phase. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using Hartree-Fock and density functional method (B3LYP) with 6-31G(d,p) basis set. The potential surface scan study was carried out for the conformation of theoretical structure. Detailed interpretation of the vibrational spectra had been carried out with the aid of the normal coordinate analysis. Chemical interpretation of hyperconjugative interaction was done by natural bond orbital analysis. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：319 / 326

页数：8

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