Sundaraganesan N, Anand B, Meganathan C, Joshua B Dominic, Saleem H
Department of Physics, Annamalai University, Annamalai Nagar 608 002, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Jan;69(1):198-204. doi: 10.1016/j.saa.2007.03.031. Epub 2007 Mar 24.
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 3-aminobenzyl alcohol. The FT-Raman and FT-IR spectra of 3-aminobenzyl alcohol were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities, Raman scattering activities, depolarization ratios and reduced masses were calculated by ab initio HF and density functional B3LYP method with 6-311+G(d,p) basis sets. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compound were also performed at HF/6-311+G(d,p) and B3LYP/6-311+G(d,p) levels of theory. A detailed interpretation of the infrared and Raman spectra of 3-aminobenzyl alcohol is reported. The theoretical spectrograms for FT-IR spectra of the title molecule have been constructed.
在本工作中，我们将报告一项关于3-氨基苄醇分子和振动结构的实验与理论相结合的研究。记录了3-氨基苄醇在固相中的傅里叶变换拉曼光谱和傅里叶变换红外光谱。采用从头算HF和密度泛函B3LYP方法，结合6-311+G(d,p)基组，计算了平衡几何结构、谐振动频率、红外强度、拉曼散射活性、退偏比和折合质量。标度后的理论波数与实验值显示出很好的一致性。还在HF/6-311+G(d,p)和B3LYP/6-311+G(d,p)理论水平上计算了标题化合物的热力学函数。报告了对3-氨基苄醇红外光谱和拉曼光谱的详细解释。构建了标题分子的傅里叶变换红外光谱理论谱图。
