Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695015, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 May;78(5):1437-44. doi: 10.1016/j.saa.2011.01.023. Epub 2011 Jan 26.
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.
本文记录和分析了 3,5-二硝基苯甲酸（DNBA）的傅立叶变换红外和拉曼光谱。借助密度泛函理论（DFT）方法，计算了平衡几何形状、各种成键和简正振动波数。大多数振动模式都在预期范围内观察到。Mulliken 布居分析表明存在 C-N-O⋯H-C 和 C-O⋯H-C 相互作用。利用自然键轨道（NBO）分析解释了最可能的相互作用。由于共轭程度的增加，CO 键的增强和极化增加。还评估了 HOMO-LUMO 能量和热力学性质。
