邻苯二甲酸二丙酯的量化计算研究

Study on Characters of Dipropyl Phthalate by Quantitave Calculation

摘要: 本文利用b3lyp/6-31G(d))的方法对邻苯二甲酸二丙酯分子和离子的结构特点和红外光谱的分布规律进行了研究。研究发现根据分子振动类型的不同，苯乙醇胺A的红外振动光谱主要分布在(0~400) cm−1、(400~1300) cm−1、(1300~1700) cm−1和(1700~4000) cm−1四个区域。与邻苯二甲酸二丙酯分子的红外振动光谱相比，邻苯二甲酸二丙酯离子的红外振动光谱在相同区域中谱线的整体强度、数目以及振动类型存在明显差异，谱线的最强峰和次强峰分别出现了红移和蓝移现象。此外，在两者的红外光谱中均存在无红外活性和简并的现象。

Abstract: The regularity of structural characteristics and infra-red spectrum distribution rules of dipropyl phthalate molecular and ion are studied by the method of b3lyp/6-31G(d). After researched, the result shows that the infra-red spectrum of dipropyl phthalate mainly lies in four different regions, according to vibration modes, which are (0 - 400) cm−1, (400 - 1300) cm−1, (1300 - 1700) cm−1 and (1700 - 4000) cm−1. Compared to the spectrum of dipropyl phthalate, the intensity of the spectral line, number and the type of molecular vibration of dipropyl phthalate ion exist obvious difference. The strongest and secondary peaks of the spectral lines appear shift and blue shift respectively. In addition, there is no infrared activity and degeneracy in both infra-red spectrum.