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A Critical Overview of Current Theoretical Methods of Estimating the Energy of Intramolecular Interactions
Molecules ( IF 4.2 ) Pub Date : 2020-11-25 , DOI: 10.3390/molecules25235512
Mirosław Jabłoński

This article is probably the first such comprehensive review of theoretical methods for estimating the energy of intramolecular hydrogen bonds or other interactions that are frequently the subject of scientific research. Rather than on a plethora of numerical data, the main focus is on discussing the theoretical rationale of each method. Additionally, attention is paid to the fact that it is very often possible to use several variants of a particular method. Both of the methods themselves and their variants often give wide ranges of the obtained estimates. Attention is drawn to the fact that the applicability of a particular method may be significantly limited by various factors that disturb the reliability of the estimation, such as considerable structural changes or new important interactions in the reference system.

中文翻译:

当前估计分子内相互作用能量的理论方法的重要概述

这篇文章可能是第一次对用于估计分子内氢键或其他经常成为科学研究主题的相互作用的能量的理论方法进行全面回顾。主要重点是讨论每种方法的理论原理,而不是过多的数值数据。此外,需要注意的是,通常可以使用特定方法的多种变体。这两种方法本身及其变体通常会给出很宽的估计范围。需要注意的是,特定方法的适用性可能会受到干扰估计可靠性的各种因素的显着限制,例如相当大的结构变化或参考系统中新的重要相互作用。
更新日期:2020-11-25
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