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

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...

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Published inSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 78; no. 1; pp. 319 - 326
Main Authors Xavier, T.S., Rashid, Naghmana, Hubert Joe, I.
Format Journal Article
LanguageEnglish
Published England Elsevier B.V 2011
Subjects
Antineoplastic Agents - chemistry
Benzimidazoles - chemistry
DFT calculation
Dimerization
ICT
Models, Chemical
Models, Molecular
NBO analysis
Normal coordinate analysis
PES scan
Quantum Theory
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Surface Properties
Thermodynamics
Vibration
Vibrational spectra
DFT calculation
PES scan
Normal coordinate analysis
ICT
Vibrational spectra
NBO analysis
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Summary: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.
ISSN:1386-1425
1873-3557
DOI:10.1016/j.saa.2010.10.013