Sundaraganesan N, Priya M, Meganathan C, Joshua B Dominic, Cornard J P
Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608002, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Jun;70(1):50-9. doi: 10.1016/j.saa.2007.07.026. Epub 2007 Jul 26.
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 3,4-dimethoxyaniline (3,4-DMA). The Fourier transform infrared and Fourier transform Raman spectra of 3,4-DMA was recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods using 6-31G(d,p) and 6-311++G(d,p) basis sets. The harmonic vibrational frequencies, infrared intensities, Raman scattering activities and the thermodynamic functions of the title compound were performed at and HF/B3LYP/6-311++G(d,p) level of theories. The scaled theoretical wavenumber showed very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of 3,4-DMA was reported. The theoretical spectrograms for IR and Raman spectra of the title molecule have been constructed.
在本研究中，我们将报告一项关于3,4 - 二甲氧基苯胺（3,4 - DMA）分子和振动结构的实验与理论相结合的研究。记录了3,4 - DMA在固相中的傅里叶变换红外光谱和傅里叶变换拉曼光谱。使用6 - 31G(d,p)和6 - 311++G(d,p)基组，通过HF和B3LYP方法计算了优化几何结构。在HF/B3LYP/6 - 311++G(d,p)理论水平上计算了标题化合物的简正振动频率、红外强度、拉曼散射活性和热力学函数。标度后的理论波数与实验值显示出非常好的一致性。报告了对3,4 - DMA红外光谱和拉曼光谱的详细解释。构建了标题分子的红外和拉曼光谱的理论光谱图。
