邻苯二甲酸二辛酯、邻苯二甲酸二丁酯、邻苯二甲酸二乙酯是三种最常用的塑化剂,由于结构以及形态较为相似,使得其检测和分析比较困难。本文首先利用Gaussian03软件使用DFT三参数混合方法基于基组3-21G优化出了三种常用塑化剂邻苯二甲酸二辛酯、邻苯二甲酸二丁酯以及邻苯二甲酸二乙酯的空间结构,得到了理论拉曼光谱并对其特征频移及其振动模式进行了指认。同时实验测量了这三种常用塑化剂的分析纯级样品拉曼光谱并与其理论拉曼光谱分别做了对比,显示出很好的一致性。最后对三种常用塑化剂的晶格结构进行了分析与讨论。

DEHP、DBP and DEP are the three kinds of the most commonly used plasticizer.Since the structure and morphology is similar,it is difficult to detect and analyze.In this paper,Raman spectra was calculated by Gaussian03 and DEHP、DBP 、DEP molecular structure was optimized by DFT method at 3-21G levels.Raman bands positions and assignments of DEHP、DBP 、DEP was measured.The analytical reagent level DEHP、DBP 、DEP Raman spectra was measured,and was compared with theoretical spectra,good agreements were obtained between the theoretical and experimental results.Finally,the lattice structure of the three kinds of commonly used plasticizer was analyzed and discussed.