高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (9): 1682.

• 研究论文 • 上一篇    下一篇

马钱子碱分子结构和振动光谱的密度泛函理论研究

郭勇1, 薛英1, 谢代前1,2, 鄢国森1   

  1. 1. 四川大学化学学院,成都610064;
    2. 南京大学化学系理论与计算化学研究所,南京210093
  • 收稿日期:2004-08-12 出版日期:2005-09-10 发布日期:2005-09-10
  • 基金资助:

    四川省应用基础研究项目基金(批准号:01SY051-34,04JY029-083-2)资助.

DFT Study of Molecular Structure and Vibrational Spectrum of Strychnine

GUO Yong1, XUE Ying1, XIE Dai-Qian1,2, YAN Guo-Sen1   

  1. 1. Faculty of Chemistry, Sichuan University, Chengdu 610064, China;
    2. Institute of Theoretical and Computational Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China
  • Received:2004-08-12 Online:2005-09-10 Published:2005-09-10

PDF (PC)

摘要： 用密度泛函理论B3LYP/6-31G*方法对天然药材马钱子中的生物碱马钱子碱的几何构型进行了优化,得到马钱子碱分子的平衡结构参数,并同实验结构进行了比较.计算了上述分子在平衡构型下的振动谐力场和振动基频.针对不同的振动模式,提出了相应的校正因子,并据此对计算频率进行了校正.理论计算和实验测定频率的平均误差为19.0cm-1.根据DFT计算的振动模式和IR光谱强度值对目标分子的实验振动基频进行了完善的和合理的指认和解释.

关键词: 马钱子碱, 密度泛函理论, 振动光谱, 力常数

Abstract: Density functional theory(DFT) method at B3LYP/6-31G* level was used to optimize the geometric structure of strychnine contained in natural drug Strychos rux-vomica L.. The equilibrious geometry parameters of strychnine was obtained and compared with its experimental ones. The harmonic force field and fundamental frequencies of the title molecule were calculated at B3LYP/6-31G* level of the theory. A set of scaling factor was constituted according to the different normal modes and used to scale the calculated frequencies for strychnine. The mean difference between the theoretical and experimental frequencies was found to be 19.0 cm-1. According to the normal modes and IR intensities in DFT calculation, we gave a consummate and reasonable assignment and interpretation to the observed vibrational spectrum of strychnine.

Key words: Strychnine, Density functional theory(DFT), Vibrational spectrum, Force constant

中图分类号: 

TrendMD: