Aromaticity of planar Si6 rings in silicon-lithium clusters

被引：15

作者：

Zdetsis, Aristides D. ^{[2
]}

Fowler, Patrick W. ^{[1
]}

Havenith, Remco W. A. ^{[3
]}

机构：

[1] Univ Sheffield, Dept Chem, Sheffield S3 7HF, S Yorkshire, England

[2] Univ Patras, Dept Phys, GR-26500 Patras, Greece

[3] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands

来源：

MOLECULAR PHYSICS | 2008年 / 106卷 / 14期

关键词：

ab initio; aromaticity; magnetic response;

D O I：

10.1080/00268970802314386

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：

Ipsocentric calculations of current density at the B3LYP/6-311++G(2d,2p) level show that the planar Si-6 ring supports a diatropic pi ring current of about half the strength of the equivalent current in benzene, both in the presumed global optimum geometry of Si6Li6 and in geometries occupying higher-energy local minima, corroborating the attribution of aromaticity to this silicon analogue of benzene.

引用

页码：1803 / 1811

页数：9

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