邻苯二甲酸二甲酯分子的密度泛函计算和振动光谱研究

Density Functional Theory Calculations and Vibrational Spectra of Dimethyl Phthalate

测量了邻苯二甲酸二甲酯的拉曼和红外光谱。基于密度泛函理论,采用B3LYP混合泛函和6-311++G(d,p)基函数组,计算了分子的平衡构型和振动光谱。计算结果表明:分子结构参数的理论值与文献报道相符;各相关振动模的理论计算值与实验观测值较好吻合。利用简正振动分析方法得到了邻苯二甲酸二甲酯分子各简正振动的势能分布,并由此对分子的振动频率进行了全面归属。文中的实验研究和理论分析将有益于今后对该分子振动谱的进一步研究。

The Raman and infrared spectra of dimethyl phthalate （DMP） were recorded and simulated by density functional theory （DFT） using B3LYP with 6-311 ＋ ＋ G （d, p） basis sets. The results showed good agreement between the observed and calculated geometry pa- rameters and frequencies. The potential energy distribution （PED） of each mode was given by normal mode analysis. Thereafter we got a detailed assignment of the vibrational frequencies of DMP. The result will be helpful to the further work on the vibrational spectra of DMP.