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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comment on 'Restricted Geometry Optimization: A Different Way to Estimate Stabilization Energies for Aromatic Molecules of Various Types'
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Comment on 'Restricted Geometry Optimization: A Different Way to Estimate Stabilization Energies for Aromatic Molecules of Various Types'

机译:评论“受限几何优化:估算各种类型芳香分子稳定能的另一种方法”

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摘要

Aromaticity is an important concept in chemistry, which cannot be exactly defined, This simple fact has two consequences, (1) there are many "measures" of aromaticity and (2) some of them are ill-founded. The method recommended by Bao and Yu belongs to the second category. We shall stick to their terminology and notation. In order to estimate the extra stabilization energy (ESE) of an aromatic system, a choice of the reference structure should be made first. The authors consider the all-trans hexatriene as an illustrative case for their approach.
机译:芳香性是化学中的一个重要概念,无法精确定义。这个简单的事实有两个后果:(1)芳香性的“度量”很多,(2)其中的一些依据不充分。 Bao和Yu推荐的方法属于第二类。我们将坚持他们的术语和符号。为了估计芳族体系的额外稳定能(ESE),应首先选择参考结构。作者认为全反己六烯是他们方法的例证。

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