高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (3): 440.

• 论文 • 上一篇    下一篇

夹心羰基化合物(C5H5)2Ti(CO)2的电子结构及化学键研究

江小勤1, 王悦2, 沈尔忠1, 孙家钟1   

  1. 1. 吉林大学理论化学计算国家重点实验室, 长春 130023;
    2. 吉林大学分子光谱与分子结构开放实验室, 长春 130023
  • 收稿日期:1995-02-27 出版日期:1996-03-24 发布日期:1996-03-24
  • 通讯作者: 王悦
  • 作者简介:江小勤,男,36岁,博士,副教授.
  • 基金资助:

    国家自然科学基金

Electronic Structure and Chemical Bond of (C5H5)2Ti(CO)20

JIANG Xiao-Qin1, WANG Yue2, SHEN Er-Zhong1, SUN Jia-Zhong1   

  1. 1. National Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun 130023;
    2. Molecular Structure and Molecular Spectrum Laboratory, Jilin University, Changchun 130023
  • Received:1995-02-27 Online:1996-03-24 Published:1996-03-24

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摘要： 用量子化学从头算方法(STO-3G基组)对(C5H5)2Ti(CO)2进行几何优化,得到平衡几何构型,并在此基础上采用STO-3-21G基组对(C5H5)2Ti(CO)2进行单点计算。计算结果表明:(C5h5)2Ti(CO)2的HOMO具有Ti→CO)反馈π键性质,理论计算结果与实验相符。

关键词: 二茂钛, 电子结构, 构型优化, 从头计算方法

Abstract: Ab initio method(STO-3G basis set)has been used to obtain the optimized structure for(C5H5)2Ti(CO)2.Ab initio(STO-3Gand STO-3-21Gbasis sets)calculations were carried out on the optimized structure to examine the electronic structure and chemical bond of(C5H5)2Ti(CO)2.The calculated results tally with the experimental ones,The theoretical study results show that the HOMO has the characteristic of back-donation to carbonyl orbital and the Ti-CO bonding is strongly dominated by back-bonding interaction.

Key words: Titanocene, Electronic structure, Optimized structure, Ab initio method

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