Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations

Yasuhiro Inada; Ahmed M. Mohammed; Hannes H. Loeffler; Bernd M. Rode

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Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations

机译：镍离子的水合结构和水交换反应：经典和QM / MM模拟

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Classical molecular dynamics (MD), classical Monte Carlo (MC), and combined quantum mechanical/molecular mechanical (QM/MM) MD simulations were carried out to investigate the hydration structure of the Ni(II) ion in water using a newly constructed 2-body potential and a function correcting for 3-body effects. A 6-coordinate hydration structure with a maximum probability of the Ni-O distance at 2.25, 2.21, and 2.14 A was observed by the classical MD, classical MC, and QM/MM-MD simulation with 3-body corrections, respectively, while an 8-coordinate structure was observed by the classical MD and MC simulations using only 2-body pair potentials. The average structure parameters obtained by the Hertree-Fock level QM/MM-MD simulation are in agreement with the experimental values. The validity of the 3-body correction function is discussed on the basis of the results for the classical and QM/MM simulations. During the classical MD simulation, a water exchange reaction was observed for the 6-coordinate Ni(II) ion. The water exchange reaction proceeded via a 5-coordinate intermediate with the lifetime of ca. 2.5 ps. The observed dissociative mechanism of the water exchange reaction is in accordance with experimental evidence.

机译：进行了经典分子动力学（MD），经典蒙特卡洛（MC）和组合量子力学/分子力学（QM / MM）的MD模拟，以研究使用新构建的2离子水在水中Ni（II）离子的水合结构。体电位和校正3体效应的功能。通过具有三体校正的经典MD，经典MC和QM / MM-MD模拟，分别观察到6坐标水合结构，其Ni-O距离最大概率为2.25、2.21和2.14 A，而通过经典的MD和MC模拟仅使用2体对电位观察到8坐标的结构。通过Hertree-Fock级QM / MM-MD模拟获得的平均结构参数与实验值一致。基于经典和QM / MM仿真的结果，讨论了3体校正函数的有效性。在经典的MD模拟过程中，观察到6配位Ni（II）离子发生水交换反应。水交换反应是通过一个5坐标的中间体进行的，其寿命约为5分钟。 2.5 ps。观察到的水交换反应的离解机理与实验证据一致。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第29期|共9页
作者
Yasuhiro Inada; Ahmed M. Mohammed; Hannes H. Loeffler; Bernd M. Rode;
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中图分类物理化学（理论化学）、化学物理学;
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1. Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations [J] . Yasuhiro Inada, Ahmed M. Mohammed, Hannes H. Loeffler, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第29期

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Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations

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