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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Reorientional dynamics of water molecules in anionic hydration shells
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Reorientional dynamics of water molecules in anionic hydration shells

机译：阴离子水合壳中水分子的定向动力学

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摘要

Water molecule rotational dynamics within a chloride anion's first hydration shell are investigated through simulations. In contrast to recent suggestions that the ion's hydration shell is rigid during a water's reorientation, we find a labile hydration sphere, consistent with previous assessments of chloride as a weak structure breaker. The nondiffusive reorientation mechanism found involves a hydrogen-bond partner switch with a large amplitude angular jump and the water's departure from the anion's shell. An analytic extended jump model accounts for the simulation results, as well as available NMR and ultrafast spectroscopic data, and resolves the discrepancy between them.
机译：通过模拟研究了氯阴离子第一水合壳内的水分子旋转动力学。与最近关于离子的水合壳在水重新定向期间是刚性的建议相反，我们发现了不稳定的水合球体，这与先前对氯作为弱结构破坏剂的评估相一致。发现的非扩散性重定向机制涉及氢键伴侣开关，该开关具有大幅度的角跳，并且水从阴离子壳中逸出。解析的扩展跳跃模型考虑了模拟结果以及可用的NMR和超快光谱数据，并解决了两者之间的差异。

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