Sundaraganesan N, Meganathan C, Anand B, Lapouge Christine
Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608 002, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Mar;66(3):773-80. doi: 10.1016/j.saa.2006.04.025. Epub 2006 Jul 25.
The Fourier transform Raman and Fourier transform infrared spectra of p-bromophenoxyacetic acid were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by HF and DFT (B3LYP) method with the 6-31G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental ones. A detailed interpretation of the infrared and Raman spectra of p-bromophenoxyacetic acid is reported on the basis of the calculated potential energy distribution. The theoretical spectrograms for the IR spectrum of the title molecule have been constructed.
对溴苯氧基乙酸的傅里叶变换拉曼光谱和傅里叶变换红外光谱在固相下进行了记录。采用HF和DFT（B3LYP）方法，以6-31G(d,p)基组计算了平衡几何结构、谐振动频率、红外强度和拉曼散射活性。标度后的理论波数与实验值吻合得很好。基于计算得到的势能分布，对溴苯氧基乙酸的红外光谱和拉曼光谱进行了详细的解释。构建了标题分子红外光谱的理论光谱图。
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