邻苯二甲酸酐分子振动光谱的实验和理论研究

Experimental and Theoretical Investigation on the Vibrational Spectra of Phthalic Anhydride

分别在3500-100和3500-500cm-1范围内测量了邻苯二甲酸酐分子的拉曼和红外实验光谱,同时利用密度泛函理论中的B3LYP混合泛函方法和6-311G（d,p）基函数组,计算了该分子的平衡构型和振动频率,及其拉曼和红外光谱强度,结果表明：理论计算和实验结果较好的符合。最后采用简正振动分析方法得到了各振动模的能量分布,从而对该分子的振动频率归属做出了全面指认。

Infrared and Raman spectra of phthalic anhydride were measured in the range 3500 ;100 cropland 3500;500 cm^-1 , respectively. The optimized geometry and vibration frequencies of phthalic anhydride were obtained based on density functional theory （DFT） using standard B3LYP/6-311G（d, p） basis set combination. The results showed that the calculated parameters agrees well with the experimental parameters. Finally, the potential energy distribution（PED） of each mode was worked out by normal mode analysis. Thereby we got a detailed assignment of the vibrational frequencies of phthalic anhydride.