结合密度泛函理论的橙皮素及其包合物的红外和拉曼光谱研究  

Studies of Hesperitin and Its Inclusion Compound by Infrared and Raman Spectroscopy Combining with Density Functional Theory Calculations

作　　者：李俊平[1] 周光明[1] 张丽君[1] 程洪梅[1] 秦红英[1] 

机构地区：[1]发光与实时分析教育部重点实验室,西南大学化学化工学院,重庆400715

出　　处：《分析科学学报》2014年第6期795-800,共6页Journal of Analytical Science

基　　金：国家自然科学基金(No.21277110)

摘　　要：本文通过密度泛函理论(DFT)结合实验研究了橙皮素的红外和拉曼光谱,采用B3LYP/6-311+G(d,p)基组对其红外和拉曼光谱进行了计算,计算结果和实验结果基本一致。本文还利用红外及拉曼光谱对橙皮素与β-环糊精(β-CD)形成的包合物进行了分析,证明了橙皮素通过氢键作用嵌入β-CD的疏水空腔中而形成包合物,从而验证了拉曼光谱可以作为一种新型的验证包合物形成的方法。该研究为橙皮素及其包合物的鉴定提供了一种简单、快捷、无损测量的优良方法。The infrared（IR）and the normal Raman spectroscopy（NRS）of Hesperitin were studied by combining the density functional theory（DFT）with experiment results in this paper.The IR and NRS of Hesperitin were calculated using B3LYP/6-311＋G（d,p）,and the theoretically calculated spectra were in agreement with the obtained experimental spectra.The IR and NRS of Hesperitin-β-inclusion compound were also analysed.It was proved that Hesperitin was embedded inβ-CD via hydrogen bonds and formed inclusion compound,and the fact that Raman spectroscopy could be used as a new method was also confirmed.The study provides a rapid,simple and non-destructive measurement method for identifing Hesperitin and Hesperitin-β-CD inclusion compound.

关 键 词：拉曼光谱 红外光谱 密度泛函理论 橙皮素 Β-CD 包合物 

分 类 号：O657.3[理学—分析化学]