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
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.
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页码:227 / 233
页数:7
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