Loffler Hannes H, Mohammed Ahmed M, Inada Yasuhiro, Funahashi Shigenobu
Laboratory of Analytical Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan.
J Comput Chem. 2006 Dec;27(16):1944-9. doi: 10.1002/jcc.20462.
The first row transition metal ions Mn(2+), Co(2+), and Ni(2+) 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. Mn(2+) was found to react via an I(A) mechanism, whereas Co(2+) and Ni(2+) both proceed via I(D). 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.
通过经典的伞形采样分子动力学模拟研究了第一行过渡金属离子Mn(2+)、Co(2+)和Ni(2+)。讨论了水交换机制、反应速率估计以及活化过程中的结构变化。发现Mn(2+)通过I(A)机制反应，而Co(2+)和Ni(2+)均通过I(D)机制进行。反应速率常数通常高于实验得到的值，但简单构建的金属(II)离子-水势能够很好地再现相对顺序。
