Ramalingam M, Sundaraganesan N, Saleem H, Swaminathan J
Department of Chemistry, Rajah Serfoji Government College, Thanjavur 613005, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 1;71(1):23-30. doi: 10.1016/j.saa.2007.11.016. Epub 2007 Nov 28.
The FTIR and FT-Raman spectra of 5-amino-2-nitrobenzoic acid (ANB) have been recorded in the region 400-4000 cm(-1). The observed frequencies were assigned to different modes of vibrations on the basis of fundamental, combination and overtones. The geometry has been optimized with complete relaxation on the potential energy surface at HF, MP2 and B3LYP level of theories using 6-311++G(d,p) basis set and compared with the crystal data. The possible hydrogen bond interaction has been estimated taking a model compound. Further harmonic vibrational frequency calculations have been carried out at HF and B3LYP levels and the scaled values were in good agreement with majority of the experimental observations. The theoretically constructed spectra coincide satisfactorily with those of experimental spectra.
已记录了5-氨基-2-硝基苯甲酸（ANB）在400 - 4000 cm⁻¹区域的傅里叶变换红外光谱（FTIR）和傅里叶变换拉曼光谱（FT - Raman）。基于基频、组合频和泛频，将观测到的频率归属为不同的振动模式。使用6 - 311++G(d,p)基组在HF、MP2和B3LYP理论水平下对势能面上的几何结构进行了完全弛豫优化，并与晶体数据进行了比较。以一种模型化合物估算了可能的氢键相互作用。还在HF和B3LYP水平上进行了进一步的简正振动频率计算，其标度值与大多数实验观测结果吻合良好。理论构建的光谱与实验光谱令人满意地一致。
