Sundaraganesan N, Joshua B Dominic
Department of Physics (Engineering), Annamalai University, Annamalai Nagar, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Nov;68(3):771-7. doi: 10.1016/j.saa.2006.12.059. Epub 2007 Jan 8.
The Fourier transform Raman and Fourier transform infrared spectra of methyl benzoate (MB) were recorded in the liquid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, depolarization ratios, reduced masses were calculated by Hartree-Fock (HF) and density functional B3LYP method with the 6-311+G(d,p) basis set. 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 interpretations of the infrared and Raman spectra of methyl benzoate is reported. The theoretical spectrograms for FT-IR spectra of the title molecule have been constructed.
在液相中记录了苯甲酸甲酯（MB）的傅里叶变换拉曼光谱和傅里叶变换红外光谱。采用Hartree-Fock（HF）方法和密度泛函B3LYP方法，使用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、去极化率和折合质量。标度后的理论波数与实验值显示出非常好的一致性。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。报道了对苯甲酸甲酯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的理论光谱图。
