摘要
本文应用相对论赝势ab.initio优化了BX_3NH_3(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BF_3NH_3>BCl_3NH_3>BBr_3NH_3≈BI_3NH_3.
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.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
1991年第4期439-443,共5页
Chinese Journal of Inorganic Chemistry
基金
中国自然科学基金资助
关键词
相对论赝势
配位化合物
三卤化硼氮配合物
relativiatle pseudopotentlal
coordination compound
amine-boron trihalide
