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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。
Raman and infrared spectra of dimethyl phthalate were measured. Based on the density functional theory, B3LYP mixed functional and 6-311 ++ G (d, p) basis functions were used to calculate the equilibrium configuration and vibrational spectra of the molecules. The calculation results show that the theoretical values of the molecular structure parameters are consistent with those reported in the literature. The theoretical calculated values of the relevant vibration modes are in good agreement with the experimental observations. The potential energy distribution of simple normal vibration of dimethyl phthalate molecule is obtained by the method of normal vibration analysis, and the vibration frequency of the molecule is fully assigned. The experimental research and theoretical analysis in this paper will benefit the further study of the molecular vibrational spectrum in the future.