BX_(3)NH_(3)(X=H、F、Cl、Br、I)的相对论赝势ab initio研究Ⅱ.  

RELATTVISTIC PSEUDOPOTENTIAL ab INITIO STUDY OF BX_(3)NH_(3)(X=H,F,Cl,Br,I)Ⅱ.

作　　者：李西平[1] 马忠新[2] 戴树珊[2] 

机构地区：[1]昆明工学院基础部,昆明650093 [2]云南大学化学系,昆明650091

出　　处：《无机化学学报》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

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.

关 键 词：相对论赝势 配位化合物 三卤化硼氮配合物 

分 类 号：O613.81[理学—无机化学]