高核过渡金属簇合物的电子计数规则的研究  

Studies on Electron-counting Rules for High-nuclearity Transition Metal Clusters

作　　者：金成树[1] 马松艳[1] 迟云超[1] 王佩华[1] 金凤友 李方泰[1] 

机构地区：[1]绥化学院食品与制药工程学院,黑龙江绥化152061

出　　处：《海南师范大学学报（自然科学版）》2017年第4期366-371,377,共7页Journal of Hainan Normal University（Natural Science）

摘　　要：文章介绍了高核过渡金属簇合物的各种电子计数规则的研究现状.高核过渡金属簇合物的电子计数规则的公式可表示为NVE=2(4 n_s+9 M_s-L_s+L_i+xM_i+Z)+K.其中,NVE表示簇合物的价电子数.n_s和M_s分别表示整个骨架表面上拥有的主族原子数和过渡金属原子数.Ls表示骨架表面上的边数.Mi项表示填隙过渡金属原子数.Li表示由填隙原子间所形成的边数.x是M_i项的系数,填隙过渡金属原子不与其他填隙过渡金属原子生成化学键时,x=0;填隙过渡金属原子M_i项与其他填隙过渡金属原子生成化学键时,x=1.Z表示用Wade规则或Lauher的EHMO方法计算的NVE值与用稀有气体规则计算的NVE值之差的二分之一.M_(i0)表示被埋藏在Z值大于零的分骨架内部的填隙过渡金属原子,它可看作仅提供价电子的配体.n_s项必须参与形成埋藏M_(i0)项的Z值大于零的分骨架.L_i不能由M_(i0)和其他原子组成.K表示成单的价电子数.This paper introduces the current progress on electron - counting rules for high - nuclearity transition metal clus-ters. The equation on the rule for high - nuclearity transition metal clusters is suggested as follows：NVE =2（4ns ＋9Ms - Ls ＋ L; ＋ xMi ＋ Z） ＋ K in which NVE is the number of cluster valence electrons. ns and Ms are the number of surface main group atoms and surface transition metal atoms. Ms includes capping transition metal atoms. Ls is the number of surface ed-ges. M; is the number of interstitial transition metal atoms. If an interstitial atom lies in pyramid top, it can not constitute a pentagonal pyramid, hexagonal pyramid, or polygonal pyramid （vertices more than 6 ） with surface transition metal atoms. L; is the number of edges made by interstitial atoms, x is the coefficients of M; x is equal to 0 if chemical bonds don＇ t exist between interstitial transition metal atoms ; x is 1 if chemical bonds exist between M; terms. （ NVE） w is the number of va-lence electrons obtained from Wade5 s rule or Lauher5 s EHMO method, （ NVE） L is the number of valence electrons ob-tained from the noble gas rule, （ NVE） w minus （ NVE） L equal to 2Z. An interstitial transition metal atom is buried inside fragments （ Z 〉 0） indicated by Mi0 , which is only to be as electron donor. ns doesn＇ t include the interstitial and capping main group atoms, and must participate to generate a fragment （Z 〉0） inside which Mi0 is buried. L; couldn’ t be made by Mi0 with other atoms. K is the number of single valence electrons.

关 键 词：高核过渡金属簇合物 Mingos的高核电子计数规则 Teo的壳规则 Wade规则 稀有气体规则 

分 类 号：O641.4[理学—物理化学]