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

M Amalanathan; V K Rastogi; I Hubert Joe; M A Palafox; Rashmi Tomar

doi:10.1016/j.saa.2011.01.023

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

Spectrochim Acta A Mol Biomol Spectrosc. 2011 May;78(5):1437-44. doi: 10.1016/j.saa.2011.01.023. Epub 2011 Jan 26.

Authors

M Amalanathan¹, V K Rastogi, I Hubert Joe, M A Palafox, Rashmi Tomar

Affiliation

¹ Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695015, Kerala, India.

PMID: 21330186
DOI: 10.1016/j.saa.2011.01.023

Abstract

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⋯H-C and C-O⋯H-C. The most possible interaction is explained using natural bond orbital (NBO) analysis. The strengthening and polarization of the CO bond increases due to the degree of conjugation. HOMO-LUMO energy and the thermodynamic properties are also evaluated.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Models, Chemical*
Models, Molecular
Molecular Conformation
Nitrobenzoates / chemistry*
Quantum Theory*
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman*
Vibration*

Substances

Nitrobenzoates
3,5-dinitrobenzoic acid