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J Comput Chem. 2006 Dec;27(16):1944-9.

Water exchange dynamics of manganese(II), cobalt(II), and nickel(II) ions in aqueous solution.

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1
Laboratory of Analytical Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan. hal@iam.u-tokyo.ac.jp

Abstract

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.

PMID:
17019720
DOI:
10.1002/jcc.20462
[Indexed for MEDLINE]
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