BONDING IN THE ALUMINUM CAGE COMPOUNDS [AL(ETA-5-C5R5)]4 AND AL4X4, X = H, F, CL

被引：42

作者：

AHLRICHS, R

EHRIG, M

HORN, H

机构：

[1] Institut für Physikalische Chemie und Elektrochemie, Universität Karlsruhe, W-7500 Karlsruhe

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 183卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(91)80055-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report extended basis set SCF treatments of the recently synthesized first stable Al(I) compound (AlC5R5)4, R = CH3 experimentally, R = H in the calculations. For comparison we consider the series AlX, X = H, F, Cl, C5H5, and its tetramers. Bonding in the tetramers, showing an Al4 tetrahedron, is much weaker than in corresponding boron compounds and is especially weak in (AlC5H5)4 due to pronounced pi-backbonding in the monomer which interferes with bonding in the Al4 tetrahedron.

引用

页码：227 / 233

页数：7

共 7 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].