TOROIDAL NICKEL THIOLATES - STRUCTURE AND BONDING

被引：26

作者：

ALEMANY, P

HOFFMANN, R

机构：

[1] CORNELL UNIV,DEPT CHEM,ITHACA,NY 14853

[2] CORNELL UNIV,CTR MAT SCI,ITHACA,NY 14853

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 18期

关键词：

D O I：

10.1021/ja00071a043

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The bonding in toroidal nickel thiolates is studied using extended Huckel calculations. Structural features are found to be dominated by Ni-S bonding. Ni-Ni and S...S interactions do not seem to play important roles in the framework bonding of these compounds, except for the case of three- and four-membered rings, where repulsive metal-metal interactions are responsible for the movement of nickel atoms outward from the toroid. Formation of strongly bound host-guest complexes is unlikely for tiara-nickel thiolate compounds. Substitution of sulfur by oxygen, additional ligands on the outer surface of the toroid, and replacement of nickel atoms by transition metals with a lower d-electron count should lead to compounds with good inclusion capabilities.

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页码：8290 / 8297

页数：8

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