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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions
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Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions

机译：Th4 +水溶液中反离子强化配位壳

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摘要

The presence of counterions in solutions containing highly charged metal cations can trigger processes such as ion-pair formation, hydrogen bond breakages and subsequent re-formation, and ligand exchanges. In this work, it is shown how halide (Cl-, Br-) and perchlorate (ClO4-) anions affect the strength of the primary solvent coordination shells around Th4+ using explicit-solvent and finite-temperature ab initio molecular dynamics modeling methods. The 9-fold solvent geometry was found to be the most stable hydration structure in each aqueous solution. Relative to the dilute aqueous solution, the presence of the counterions did not significantly alter the geometry of the primary hydration shell. However, the free energy analyses indicated that the 10-fold hydrated states were thermodynamically accessible in dilute and bromide aqueous solutions within 1 kcal/mol. Analysis of the results showed that the hydrogen bond lifetimes were longer and solvent exchange energy barriers were larger in solutions with counterions in comparison with the solution with no counterions. This implies that the presence of the counterions induces a strengthening of the Th4+ hydration shell.
机译：含有高度带电的金属阳离子的溶液中抗衡离子的存在会触发诸如离子对形成，氢键断裂和随后的重新形成以及配体交换的过程。在这项工作中，使用显式溶剂和有限温度从头算分子动力学建模方法，显示了卤化物（Cl-，Br-）和高氯酸根（ClO4-）阴离子如何影响Th4 +周围的主要溶剂配位壳的强度。发现在每种水溶液中9倍的溶剂几何形状是最稳定的水合结构。相对于稀水溶液，抗衡离子的存在并未显着改变初级水合壳的几何形状。但是，自由能分析表明，在1 kcal / mol的稀水溶液和溴化物水溶液中，热力学可接近10倍水合态。结果分析表明，与没有抗衡离子的溶液相比，有抗衡离子的溶液中的氢键寿命更长，溶剂交换能垒更大。这意味着抗衡离子的存在诱导了Th4 +水合壳的增强。

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