Topological resonance energy, bond resonance energy, and circuit resonance energy

被引：44

作者：

Aihara, Jun-ichi ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 2008年 / 21卷 / 01期

关键词：

aromaticity; topological resonance energy; bond resonance energy; circuit resonance energy; polycyclic aromatic hydrocarbons;

D O I：

10.1002/poc.1291

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Circuit resonance energy (CRE) is a key quantity that links energetic and magnetic criteria of aromaticity for a polycyclic pi-system. Topological resonance energy (TRE) correlates well with the sum of CREs for an entire X-system. We found that bond resonance energy (BRE), so far defined to estimate the degree of kinetic stability for a polycyclic pi-system, also correlates very well with the corresponding quantity defined with CREs. These findings justify the view that graph-theoretical quantities, such as TRE and BRE, can be used safely even though they rely on unrealistic reference structures. Copyright (C) 2007 John Wiley & Sons, Ltd.

引用

页码：79 / 85

页数：7

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