Re-interpretation of the 2(N+1)2 rule for polyhedral closed-shell π-systems

被引：9

作者：

Aihara, J ^{[1
]}

机构：

[1] Shizuoka Univ, Fac Sci, Dept Chem, Oya, Shizuoka 4228529, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 375卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(03)00914-X

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：

The 2(N + 1)(2) rule for cage molecules is not always associated with aromaticity. This is due primarily to the fact that this rule does not take into account the arrangement of individual circuits in a polycyclic pi-system. Therefore, some polyhedral systems with 2(N + 1)(2) pi-electrons may have negative topological resonance energies (TREs) even if they have large negative nucleus-independent chemical shift (NICS) values at the cage centers. In general, spherical systems with 2(N + 1)(2) pi-electrons do not exhibit marked bond-length alternation even if they are not aromatic at all. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：571 / 575

页数：5

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