Ab initio/DFT electronic structure calculations, spectroscopic studies of 5-bromo-2-pyridinecarbonitrile - A comparative study

被引：6

作者：

Kandasamy, M. ^{[1
]}

Velraj, G. ^{[2
]}

机构：

[1] Arignar Anna Govt Arts Coll, Dept Phys, Namakkal 637002, India

[2] Periyar Univ, Dept Phys, Salem 636011, India

来源：

SOLID STATE SCIENCES | 2012年 / 14卷 / 08期

关键词：

DFT; Vibrational spectra; NBO; HOMO-LUMO; MEP; 5-Bromo-2-pyridinecarbonitrile; DENSITY-FUNCTIONAL THEORY; NORMAL-COORDINATE ANALYSIS; FT-IR-SPECTRA; VIBRATIONAL-SPECTRA; RAMAN-SPECTRA; MOLECULAR-STRUCTURE; DFT CALCULATIONS; BROMOBENZENE DERIVATIVES; INFRARED-SPECTRA; HARTREE-FOCK;

D O I：

10.1016/j.solidstatesciences.2012.05.003

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Fourier transform infrared (FTIR) and FT-Raman spectra have been recorded and extensive spectroscopic investigations have been carried out on 5-bromo-2-pyridinecarbonitrile (5B2PC). The optimized geometries, wavenumber and intensity of the vibrational bands of (5B2PC) have been calculated using density functional level of theory (DFT/B3LYP) employing 6-311G(d,p) basis set. On the basis of the comparison between calculated and experimental results, assignments of the fundamental vibrational modes are examined. The molecular stability and bond strength were investigated by applying the natural bond orbital (NBO) analysis. The electronic properties like HOMO-LUMO analysis of (5B2PC) have been reported. (C) 2012 Elsevier Masson SAS. All rights reserved.

引用

页码：1071 / 1079

页数：9

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