Water exchange dynamics of manganese(II), cobalt(II), and nickel(II) ions in aqueous solution
Water exchange dynamics of manganese(II), cobalt(II), and nickel(II) ions in aqueous solution
复制标题
水溶液中锰(II)、钴(II)和镍(II)离子的水交换动力学
DOI：
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发表时间：
2006
影响因子：
3
通讯作者：
S. Funahashi
中科院分区：
文献类型：
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作者：
Hannes H. Loeffler;A. M. Mohammed;Y. Inada;S. Funahashi
The first row transition metal ions Mn2+, Co2+, and Ni2+ have been studied by classical umbrella sampling molecular dynamics simulations. The water exchange mechanisms, estimates of reaction rates, as well as structural changes during the activation process are discussed. Mn2+ was found to react via an IA mechanism, whereas Co2+ and Ni2+ both proceed via ID. Reaction rate constants are generally higher than those obtained by experiment but the simply constructed metal(II) ion–water potential reproduces the relative order quite well. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006
