槲皮素分子结构和振动光谱的理论研究  

Theoretical investigation on molecular structure and vibration spectra of quercetin

作　　者：刘靖丽[1] 郭勇[2] 郭惠[1] 孟庆华[1] 权彦[1] LIU Jing-li;GU0 Yong;GU0 Hui;MENG Qing-hua;QUAN Yan(College of Pharmacy,Shaanxi University of Chinese Medicine,Xianyang 712046,China;College of Chemistry,Sichuan University, Chengdu 610064, China)

机构地区：[1]陕西中医药大学药学院,陕西咸阳712046 [2]四川大学化学学院,四川成都610064

出　　处：《化学研究与应用》2017年第2期183-188,共6页Chemical Research and Application

基　　金：陕西中医药大学重点培育项目(2015PY11)资助;陕西省科技厅项目(2016SF-399,2016JM8028)资助;国家自然科学基金青年基金项目(81001669)资助

摘　　要：本文采用密度泛函理论(DFT)方法研究了槲皮素分子的平衡几何构型和振动光谱。在B3LYP水平上,以6-311++G**为基组计算了其平衡构型下的谐振动力场﹑振动频率和振动强度。使用Wilson的GF矩阵方法对其进行了简正坐标分析,依据所得的势能分布(PEDs)对槲皮素分子的振动基频进行了合理的理论归属。In the present study,equilibrium geometry and vibrational spectra of quercetin were studied using density functional theo-ry.On the basis of optimized structure,the harmonic fields,vibrational frequencies and infrared intensities were calculated at B3LYP level with6-311++G**basis sets.A normal coordinate analysis was carried out using GF matrix method developed by Wilson.The assignment of fundamental vibrations for quercetin molecule was obtained according to the potential energy distributions(PEDs).

关 键 词：槲皮素 密度泛函理论 振动光谱 简正坐标分析 

分 类 号：O641[理学—物理化学]