咖啡酸分子振动光谱的理论研究  

Theoretical investigation on the vibrational spectra of caffeic acid

作　　者：刘靖丽[1] 郭勇[2] 郭惠[1] 张拴[1] 张光辉[1] 

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》2016年第12期1688-1692,共5页Chemical Research and Application

基　　金：陕西中医药大学重点培育项目(2015PY11);陕西省教育厅项目(320104-203010009)资助

摘　　要：本文采用DFT方法(B3LYP)研究了咖啡酸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)对咖啡酸分子的振动基频进行了合理的理论归属。In the present study,the density functional theory（ DFT） method（ B3LYP） was performed to investigate the equilibrium geometry and vibrational spectra of caffeic acid.On the basis of optimized structure,the harmonic fields,vibrational frequencies and infrared intensities were calculated at B3 LYP level with 6-311＋＋G^＊＊basis set.A normal coordinate analysis was carried out using GF matrix method developed by Wilson.The assignment of fundamental vibrations for caffeic acid molecule was obtained according to the potential energy distributions（ PEDs）.

关 键 词：咖啡酸 振动光谱 简正坐标分析 

分 类 号：O641.12[理学—物理化学]