Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid)

被引：69

作者：

Amalanathan, M. ^{[1
]}

Rastogi, V. K. ^{[2
]}

Joe, I. Hubert ^{[1
]}

Palafox, M. A. ^{[3
]}

Tomar, Rashmi ^{[2
]}

机构：

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

[2] CCS Univ Campus, Dept Phys, Merrut, India

[3] Univ Complutense, Fac Ciencias Quim, Dept Quim Fis Espectroseopia, E-28040 Madrid, Spain

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2011年 / 78卷 / 05期

关键词：

FT-IR; FT-Raman; DFT calculation; Mulliken; NBO analysis; AB-INITIO CALCULATIONS; BENZOIC-ACID; FT-IR; RAMAN-SPECTRA; CRYSTAL; STATES; DFT;

D O I：

10.1016/j.saa.2011.01.023

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The FT-IR and Raman spectra of 3,5-dinitrobenzoic acid (DNBA) have been recorded and analyzed. The equilibrium geometry, various bonding and harmonic vibrational wavenumbers have been calculated with the help of density functional theory (DFT) method. Most of the vibrational modes are observed in the expected range. Mulliken population analysis shows the interactions C-N-O center dot center dot H-C and C-O center dot center dot center dot H-C. The most possible interaction is explained using natural bond orbital (NBO) analysis. The strengthening and polarization of the C=O bond increases due to the degree of conjugation. HOMO-LUMO energy and the thermodynamic properties are also evaluated. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：1437 / 1444

页数：8

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