THE STRUCTURE AND BONDING IN GROUP-IV [1.1.1]PROPELLANES

被引：42

作者：

GORDON, MS

NGUYEN, KA

CARROLL, MT

机构：

[1] Department of Chemistry, North Dakota State University, Fargo

来源：

POLYHEDRON | 1991年 / 10卷 / 11期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0277-5387(00)86102-1

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structures of Group IV [1.1.1]propellanes are determined using ab initio all-electron and effective core potential methods. The bonding in these systems is examined using the theory of atoms in molecules and localized molecular orbital analysis. Singlet-triplet splittings are also calculated. Comparisons with the corresponding bicyclopentanes are made. The bonding interaction between the two bridgehead atoms decreases upon descending the group. Further, the similarities in the internuclear bridgehead region between the propellanes and bicyclopentanes increase upon descending the group.

引用

页码：1247 / 1264

页数：18

共 46 条

[11] NUCLEOPHILIC-ADDITION TO ACTIVATED DOUBLE-BONDS - PREDICTIONS OF REACTIVITY FROM THE LAPLACIAN OF THE CHARGE-DENSITY [J].