| 夹心羰基化合物（C5H5）2Ti（CO）2的电子结构及化学键研究 |
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| 引用本文： | 江小勤,王悦.夹心羰基化合物（C5H5）2Ti（CO）2的电子结构及化学键研究[J].高等学校化学学报,1996,17(3):440-442. |
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| 作者姓名： | 江小勤 王悦 |
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| 作者单位： | 吉林大学理论化学计算国家重点实验室，吉林大学分子光谱与分子结构开放实验室 |
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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。
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| 关 键 词： | 二茂钛 电子结构 从头计算 夹心羰基化合物 |
Electronic Structure and Chemical Bond of (C_5H_5)_2Ti(CO)_20 |
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| JIANG Xiao-Qin,WANG Yue,SHEN Er-Zhong,SUN Jia-Zhong.Electronic Structure and Chemical Bond of (C_5H_5)_2Ti(CO)_20[J].Chemical Research In Chinese Universities,1996,17(3):440-442. |
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| Authors: | JIANG Xiao-Qin WANG Yue SHEN Er-Zhong SUN Jia-Zhong |
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| Abstract: | Ab initio method(STO-3G basis set)has been used to obtain the optimized structure for(C_5H_5)_2Ti(CO)_2. Ab initio(STO-3G and STO-3-21G basis sets)calculations were carried out on the optimized structure to examine the electronic structure and chemical bond of(C_5H_5)_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. |
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| Keywords: | Titanocene Electronic structure Optimized structure Ab initio method |
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