Nucleus-independent chemical shifts and local aromaticities in large polycyclic aromatic hydrocarbons

被引：89

作者：

Aihara, J ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 365卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)01415-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：

Central rings of coronene and kekulene are known to be paratropic with small positive nucleus-indepedent chemical shift (NICS) values at the centers although they are (4n + 2)-membered rings. However, careful inspection of the bond resonance energy (BRE) pattern in each pi-system revealed that all constituent rings are aromatic in nature. Individual rings were found to sustain diatropic currents even if some bond currents are vanishingly small. Thus, NICS values at the ring centers of large polycyclic it-systems, including fullerenes, cannot always be used as indicators of local aromaticity. BRE is better suited for estimating the degree of local aromaticity in polycyclic it-systems. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：34 / 39

页数：6

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