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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Acetic Acid Molecular Aggregates: Energy and Softness of Hydrogen Bonding
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Acetic Acid Molecular Aggregates: Energy and Softness of Hydrogen Bonding

机译：乙酸分子聚集体：氢键的能量和柔软度

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摘要

We present a theoretical study of global and local energetic and electronic properties to rationalize the formation process of molecular aggregates of acetic acid. Total energy, electronic chemical potential (#mu#), hardness (#eta#), and softness (S) are determined as a function of the size of the aggregate. We show that #mu#,#eta#, and S are observable properties to indicate structural changes occurring along the aggregation process. From the local point of view, the hydrogen bonding is characterized by making use of the energy and softness (S_(O...H)) associated with that interaction. In relation to the determination of S_(O...H)) we propose an analytic form to obtain the hydrogen bonding fukui function. The excellent results obtained indicate that our model is useful for characterizing local intermolecular interactions and provides a starting point to determine indexes of local reactivity in these molecular systems. A global and local Principle of Minimum Softness is shown to be occurring when the aggregate is growing.
机译：我们目前对全局和局部能量和电子性质进行理论研究，以合理化乙酸分子聚集体的形成过程。确定总能量，电子化学势（＃mu＃），硬度（＃eta＃）和柔软度（S）作为聚集体尺寸的函数。我们显示#mu＃，＃eta＃和S是可观察的属性，以指示沿聚集过程发生的结构更改。从局部的角度来看，氢键的特征在于利用了与该相互作用相关的能量和柔软度（S_（O ... H））。关于S_（O ... H））的确定，我们提出了一种解析形式来获得氢键福井函数。获得的出色结果表明，我们的模型可用于表征局部分子间的相互作用，并为确定这些分子系统中局部反应性的指标提供了一个起点。当骨料增长时，全球最小的柔软性原则正在发生。

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