| 过渡金属杂硼烷结构规则的量子化学计算 |
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| 引用本文： | 李志儒,李前树,唐敖庆. 过渡金属杂硼烷结构规则的量子化学计算[J]. 高等学校化学学报, 1986, 7(12): 1122 |
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| 作者姓名： | 李志儒 李前树 唐敖庆 |
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| 作者单位： | 1. 吉林大学化学系;2. 吉林大学理论化学研究所 |
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| 摘 要： | 用EHMO量子化学计算方法,计算了过渡金属杂硼烷骨架FenB6-n(n=0,1,…,6),验证和讨论了过渡金属杂硼烷的价成键和价非键轨道数BMO+NBMO=4n1+9n2-F。其中n1、n2和F都只与骨架的几何性质有关。
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| 收稿时间： | 1985-07-30 |
The Quantum Calculation for the Structural Rule of the Transition Metallic Heteroboranes |
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| Li Zhiru,Li Qianshu,Tang Aoqing. The Quantum Calculation for the Structural Rule of the Transition Metallic Heteroboranes[J]. Chemical Research In Chinese Universities, 1986, 7(12): 1122 |
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| Authors: | Li Zhiru Li Qianshu Tang Aoqing |
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| Affiliation: | 1. Department of Chemistry, Institute of Theoretical;2. Chemistry, Jilin University, Changchun |
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| Abstract: | In this paper we have calculated various polyhedral skeletons of the transition metallic heteroboranes,FenB6-n(n=0,1,...,6)by using the Hoffmann's program of EHMOmethod,verified and discussed the structural rule of the thansition metllic heteroboranes proposed by us.BMO+NBMO=4n1+9n2-Fwhere BMO+NBMOstands for the number of valence bonding and non-bonding molecular orbitals,n1 and n2 are respectively the numbers of main group and transition metal atoms in the skeleton of a heteroboranes,and Fis the number only depending on the geometry of the skeleton,and discussed some properties of the skeletons.As example,we also calculated C6H5FeB9C2H11 and its skeleton by the same method to compare each other. |
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