Hydrogen Bond Dynamics in the Solvation Shell on Proton Transfer in Aqueous Solution.,The Journal of Physical Chemistry B

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Hydrogen Bond Dynamics in the Solvation Shell on Proton Transfer in Aqueous Solution.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-02-07 , DOI: 10.1021/acs.jpcb.0c00990
Yonghui Zeng ₁ , Ailin Li ₂ , Tianying Yan ₁

Affiliation

Molecular dynamics (MD) simulations based on the multistate empirical valence bond model have been performed to study the proton transfer (PT) process in aqueous solution. This study focuses on the details of the hydrogen bond (HB) dynamics in the solvation shells of an excess proton accompanied by PT events. The HB dynamics analyses show that the three water molecules in the first solvation shell of hydronium (H3O+) tend to break their accepted HB to maintain a distorted Eigen (H9O4+) configuration. The results from MD simulations show that the cleavage and formation of accepted HBs on the water ligands in the first solvation shell of the proton acceptor water molecule and donor water molecule are crucial to drive the PT. Moreover, the water-donated and -accepted HBs around the H3O+ solvation shells are inequivalent, induced by the excess proton. Coupled with the PT, the donated HBs are enhanced on the proton acceptor side, while, in contrast, the accepted HBs are weakened on the same side.

中文翻译：

质子在水溶液中转移时溶剂化壳中的氢键动力学。

进行了基于多状态经验价键模型的分子动力学（MD）模拟，以研究水溶液中的质子转移（PT）过程。这项研究的重点是伴随有PT事件的过量质子的溶剂化壳中氢键（HB）动力学的细节。HB动力学分析表明，水合氢（H3O +）的第一个溶剂化壳中的三个水分子倾向于破坏其可接受的HB，以保持扭曲的本征（H9O4 +）构型。MD模拟的结果表明，质子受体水分子和供体水分子的第一个溶剂化壳中水配体的裂解和形成可接受的HBs对于驱动PT至关重要。此外，H3O +溶剂化壳周围的水捐赠和接受的HBs是不等价的，由过量的质子诱导。

更新日期：2020-02-21

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