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| 过渡金属化合物的CNDO计算VI: NiCp2和Ni2Cp3^+的电子结构 | |
| 引用本文： | 王志中,沈尔忠.过渡金属化合物的CNDO计算VI: NiCp2和Ni2Cp3^+的电子结构[J].化学学报,1987,45(3):256-259. |
| 作者姓名： | 王志中 沈尔忠 |
| 作者单位： | 吉林大学理论化学研究所 |
| 摘 要： | 用CNDO法计算了单核金属茂络合物NiCp2和双核金属茂络合物Ni2Cp3^+的电子结构,根据波函数和电子密度等值图的组成分析讨论了二个化合物的成键,在Ni2CP3^+和NiCP2之间进行了比较,指出了它们的化学键特征. |
| 关 键 词： | 环戊二烯P 微分重叠全忽略近似 能级 电子结构 过渡金属化合物 金属茂络合物 分子轨道理论 镍络合物 双核络合物 夹心化合物 |
CNDO calculations on transition metal compounds VI: The electronic structures of NiCp2 and Ni2Cp3^+ |
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| WANG ZHIZHONG,SHEN ERZHONG.CNDO calculations on transition metal compounds VI: The electronic structures of NiCp2 and Ni2Cp3^+[J].Acta Chimica Sinica,1987,45(3):256-259. | |
| Authors: | WANG ZHIZHONG SHEN ERZHONG |
| Abstract: | The electronic structures of mono- and dinuclear metallocenes NiCp2 and Ni2Cp3+ have been calculated by means of CNDO method. The bonding in both the two compounds have been analyzed and discussed from the compns. of wave functions and d. contour maps and a comparison between NiCp2 and Ni2Cp3+ have been carried out. The characters of chem. bonds in both NiCp2 and Ni2Cp3+ have been indicated. |
| Keywords: | CYCLOPENTADIENE P CNDO APPROXIMATION ENERGY LEVELS ELECTRONIC STRUCTURE TRANSITION METAL COMPOUND METALLOCENES MOLECULAR ORBITAL THEORY NICKEL COMPLEX DINUCLEAR COMPLEX SANDWICH COMPOUNDS |
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