B_nX_n^（0，2－）（X＝H，Cl；n＝4，6，8，9，10，12）稳定性的从头计算研究  

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

作　　者：于微舟[1] 张明瑜[1] 李晓天 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室

出　　处：《高等学校化学学报》1994年第3期418-422,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：用双ζ型收缩高斯基对全卤代硼烷Ｂ_ｎＸ_ｎ^（０，２－）及相应硼烷Ｂ_ｎＸ_ｎ^（０，２－）（ｎ＝４，６，８，９，１０，１２）进行了从头计算。讨论中性卤代硼烷稳定存在的原因及Ｂ_ｎＣｌ_ｎ与Ｂ_ｎＸ_ｎ^（０，２－）稳定性随ｎ变化的不同趋势，并通过对Ｂ_４Ｘ_ｎ^（０，２－）结构规则的计算与分析，提出骨架成键轨道未填满电子是Ｂ_４Ｘ_ｎ^（０，２－）不稳定及迄今尚未发现中性Ｂ_ｎＨ_ｎ存在的重要原因。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_n X_n￣(0,2-)(n= 4,6,8,9,10,12) and the corresponding boron hydrides B_n X_n￣(0,2-). The stabilities of B_nCl_n and B_n X_n￣(0,2-)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 B_4 X_n￣(0,2-) structrue rule, it is concluded that B_4 X_n￣(0,2-) 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.

关 键 词：全卤代硼烷 骨架 成键轨道 稳定性 

分 类 号：O627.31[理学—有机化学]