| BX3NH3(X=H、F、Cl、Br、I)的相对论赝势ab initio研究Ⅱ. |
| RELATTVISTIC PSEUDOPOTENTIAL ab INITIO STUDY OF BX3NH3(X=H,F,CI,Br,I)Ⅱ. |
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| 摘要: 本文应用相对论赝势ab initio优化了BX3NH3(X=H、F、Cl、Br、I)系列配合物的分子构型.分析了该系列配合物的电子结构及成键性质.结果表明在N原子和B原子之间发生了电荷转移,形成了主要定域在N原子上的σ配键,配键强度依次增强.与此顺序相反,配合物的稳定性顺序为BF3NH3>BCl3NH3>BBr3NH3≈BI3NH3. |
| 关键词: 相对论赝势 配位化合物 三卤化硼氨配合物 |
| 基金项目: 中国自然科学基金资助 |
| Abstract: The rclativistic pscudopotcntial ab initio has been used to study the scries of BX3NH3(X=H,F,Cl,Br,I). The optimized geometries have been obtained, and the electronic structure and nature of bonding have been discussed. It is found that some of electron has been transferred from atom N to atom B, and the δ-coordinative bond has been formed which is essentially localized on atom N. From BF3NH3, BC13NH3, BBr3NH3 to BI3NH3 the strength of coordinate bond(B-N)increase gradually. On the contrary, the stability order of the coordination compounds arc BF3NH3 > BCl3NH3 > BBr3NH3 ≈ BI3NM3. |
| Keywords: relativiatle pseudopotentlal coordination compound amine-boron trihallde |
| 投稿时间：1989-07-04 |
| 摘要点击次数: 1198 |
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| 李西平,马忠新,戴树珊.BX3NH3(X=H、F、Cl、Br、I)的相对论赝势ab initio研究Ⅱ.[J].无机化学学报,1991,7(4):439-443. |
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