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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Studies of Solvation Free Energies of Methylammoniums and Irregular Basicity Ordering of Methylamines in Aqueous Solution by a Combined Discrete-Continuum Model
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Studies of Solvation Free Energies of Methylammoniums and Irregular Basicity Ordering of Methylamines in Aqueous Solution by a Combined Discrete-Continuum Model

机译：离散连续组合模型研究甲基铵的无溶剂能和水溶液中甲胺的不规则碱度有序

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摘要

The solvation free energies of Me_nNH_(4-n)~+ (n = 0, 1, 2, and 3) have been computed by means of a combined discrete-continuum model, in which the ionic solute and the solvent molecules in the first layers around the hydrogen atoms or protons bonded to the nitrogen atom are treated quantum mechanically and the remaining solvent is simulated by a continuum model. The results show that the discrete-continuum model can predict the solvation free energies of charged species within the chemical accuracy. On the basis of the computed solvation free energies, we further explore the nature of the irregular order in basicity of a series of methylamines in aqueous solution. Analyses reveal that the short-range solute-solvent interactions play a very important role in the inversion of basicity.
机译：Me_nNH_（4-n）〜+（n = 0、1、2和3）的溶剂化自由能已通过组合离散连续谱模型进行计算，其中离子溶质和溶剂分子在第一对氢原子或与氮原子键合的质子周围的分子层进行量子力学处理，并通过连续模型模拟剩余的溶剂。结果表明，离散连续谱模型可以预测带电物种在化学精度范围内的溶剂化自由能。基于计算的溶剂化自由能，我们进一步探索了水溶液中一系列甲胺的碱度中不规则有序的性质。分析表明，短程溶质-溶剂相互作用在碱度反演中起着非常重要的作用。

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