A valence bond study of the σ and π aromatic species Al42-

被引：31

作者：

Havenith, RWA ^{[1
]}

van Lenthe, JH

机构：

[1] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England

[2] Univ Utrecht, Debye Inst, Theoret Chem Grp, NL-3584 CH Utrecht, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 385卷 / 3-4期

关键词：

D O I：

10.1016/j.cplett.2003.12.086

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：

Ab initio valence bond calculations were performed to assess the sigma and pi aromatic character of the all-metallic species Al-4(2-). The results show that the sigma system is composed from two independent systems (built from the radial and tangential p-orbitals), each containing two delocalised electrons, providing the conduction. The resonance energy of the sigma system is significantly higher than that of the pi system (123 vs. 40 kcal/mol), and the pi resonance energy is substantially lower than that of the pi isoelectronic; hydrocarbon C4H42+ (167 kcal/mol). (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：198 / 201

页数：4

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