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

作者：Amalanathan M; Rastogi V K; Joe I Hubert^*; Palafox M A; Tomar Rashmi

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2011, 78(5): 1437-1444.

DOI：10.1016/j.saa.2011.01.023

• FT-IR
• FT-Raman
• DFT calculation
• Mulliken
• NBO analysis

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.

• 出版日期2011-5