The Quantum Chemistry Calculations for the Structural Rule of Boranes

Chem. J. Chinese Universities ›› 1989, Vol. 10 ›› Issue (2): 176.

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The Quantum Chemistry Calculations for the Structural Rule of Boranes

Li Qianshu, Tang AuQin

Institute of Theoretical Chemistry, Jilin University, Changchun

Received:1987-08-05 Online:1989-02-24 Published:1989-02-24

Abstract

Abstract: By means of EHMO method we have calculated in this paper various polyhedral skeletons Bn with n=3～12, closo-, nido-, arachno-, monocapped-and bicappad-, to verify the structural rule of polyheral boranes, the number of valence bonding molecular orbitals BMO=4n-[f+3(s+1)]where n, f and s are topologocal parameters of skeleton Bn. Then we have discussed the relationship between the geometry and the number of valence bonding orbitals of a skeleton Bn.

Key words: Boranes, Structural rule, EHMO

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Li Qianshu, Tang AuQin. The Quantum Chemistry Calculations for the Structural Rule of Boranes[J]. Chem. J. Chinese Universities, 1989, 10(2): 176.

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The Quantum Chemistry Calculations for the Structural Rule of Boranes

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