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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Role of Topological Charge Stabilization in Protomeric Tautomerism
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Role of Topological Charge Stabilization in Protomeric Tautomerism

机译：拓扑电荷稳定在原型互变异构中的作用

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摘要

Protomeric tautomerism is analyzed in view of the topological charge stabilization rules. Based on Huckel molecular orbital considerations and modern DFT calculations, it was found that the branching of amino or hydroxyl groups significantly contributes to the stability of major species through the first- and second-order perturbations with respect to the isoelectronic hydrocarbon. While aminoimino tautomerism is almost completely dominated by topological charge stabilization, hydroxyl-oxo tautomerism is affected by changes in the resonance integral of C-O/C=O bonds. Nevertheless, apart from side effects such as hydrogen bonds or solvent effects, a quantitative preference rule for the prediction of the tautomeric stability can be developed using topological p-electron energetics. As well as the analyses of simple bases, applications to complex or extended systems are exemplified analyzing purine bases, polyguanide, and polyuret. The present approach can be useful in conjunction with chemical intuition that comes from conventional valence bond theory.
机译：鉴于拓扑电荷稳定规则，对原型互变异构进行了分析。基于Huckel分子轨道考虑因素和现代DFT计算，发现氨基或羟基的支化通过相对于等电子烃的一阶和二阶扰动显着有助于主要物种的稳定性。虽然氨基亚氨基互变异构几乎完全由拓扑电荷稳定控制，但是羟基-氧代互变异构受C-O / C = O键共振积分变化的影响。然而，除了诸如氢键或溶剂效应之类的副作用之外，还可以使用拓扑p电子能学来开发用于预测互变异构体稳定性的定量偏好规则。除了分析简单的碱基外，还分析了嘌呤碱基，聚胍和聚脲，举例说明了其在复杂或扩展系统中的应用。本方法可以与来自常规价键理论的化学直觉结合使用。

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