PBS非线性光学性质、密度泛函理论及其变温拉曼光谱研究  

Density Functional Theory of PBS and Its Variable-Temperature Raman Spectroscopy

作　　者：豆乐乐 卫来 Dou Lele;Wei Lai(College of Chemical and Textile Engineering,Xinjiang University of Science&Technology,Kuerle,Xinjiang 841000,China;Laboratory of Condensed Phase Transition and Microstructure,College of Physical Science and Technology,Yili Normal University,Yining,Xinjiang 835000,China)

机构地区：[1]新疆科技学院化工与纺织工程学院,新疆库尔勒841000 [2]伊犁师范大学物理科学与技术学院,新疆凝聚态相变与微结构实验室,新疆伊宁835000

出　　处：《伊犁师范大学学报（自然科学版）》2023年第3期20-27,共8页Journal of Yili Normal University：Natural Science Edition

摘　　要：聚丁二酸丁二醇酯(PBS)由于综合性能优异,广泛用于食品包装和餐具领域.采用密度泛函理论对PBS分子进行理论计算,对其分子结构进行优化,计算分析了其分子振动光谱、紫外-可见吸收光谱、电子特性和非线性光学性质等.结果表明:PBS在熔融过程中,C-H单键扭转振动逐渐增强;在结晶过程中,C-H单键摇摆振动逐渐增强,说明熔融结晶行为对其振动起到了加强作用.Polybutylene succinate(PBS)is widely used in the fields of food packaging and tableware due to its excellent comprehensive performance.In this paper,the density functional theory is used to calculate the molecular structure of PBS,optimize its molecular structure,calculate and analyze its molecular vibrations spectrum,ultraviolet visible absorption spectrum,electronic properties and nonlinear optical properties.The results show that the Torsional vibration of C-H single bond increases gradually during the melting process of PBS;During the crystallization process,the rocking vibration of the C-H single bond gradually increases,indicating that the melting crystallization behavior plays a strengthening role in its vibration.

关 键 词：聚丁二酸丁二醇酯 密度泛函理论 HOMO-LUMO 

分 类 号：O641.1[理学—物理化学]