Ab initio Studies on Stabilities for BnXn0,2-(X=H,Cl;n=4,6,8,9,10,12)

Abstract

Abstract: In this paper, ab initio calculations are carried put by using the contracted Gaussian basis sets of double zeta type on the perhalogenated boranes B_nCl_n^0,2-(n= 4,6,8,9,10,12) and the corresponding boron hydrides B_nH_n^0,2-.The stabilities of B_nCl_n and B_nCl_n^2-were discussed.It was demonstrated that there are great differences of the relative stabilities between these two series.In addition, on the basis of the calculations and analysis of B₄H₄^2- structrue rule, it is concluded that B₄H₄^2- is unstable owing to the incomplete filling of its framework bonding molecular orbital.For the same reason,B_nH_n is not stable and has not been synthesized so far.

Key words: Perhalogenated borane, Framework bonding orbital, Repulsive energy of double electrons, Stability

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YU Wei-Zhou, ZHANG Ming-Yu, LI Xiao-Tian . Ab initio Studies on Stabilities for B_nX_n^0,2-(X=H,Cl;n=4,6,8,9,10,12)[J]. Chem. J. Chinese Universities, 1994, 15(3): 418.

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Ab initio Studies on Stabilities for B_nX_n^0,2-(X=H,Cl;n=4,6,8,9,10,12)

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