一种估算超环分子超芳香稳定能的简单方法。
A simple method for estimating the superaromatic stabilization energy of a super-ring molecule.
作者信息
Aihara Jun-Ichi
机构信息
Department of Chemistry, Faculty of Science, Shizuoka University, Oya, Shizuoka 422-8529, Japan.
出版信息
J Phys Chem A. 2008 May 8;112(18):4382-5. doi: 10.1021/jp7103006. Epub 2008 Mar 29.
PMID:18373365
Abstract
A simple graph-theoretical method is proposed for readily estimating the degree of extra stabilization due to macrocyclic conjugation (superaromaticity). This method is based theoretically on the concept of circuit resonance energy previously defined for cyclic pi systems. We confirmed that kekulene and related super-ring molecules are essentially nonsuperaromatic, with very small superaromatic stabilization energies.
摘要
提出了一种简单的图论方法，用于快速估算由于大环共轭（超芳香性）引起的额外稳定程度。该方法在理论上基于先前为环状π体系定义的回路共振能概念。我们证实，凯库勒烯及相关的超环分子本质上是非超芳香性的，具有非常小的超芳香稳定能。
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