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

✍ Scribed by Hannes H. Loffler; Ahmed M. Mohammed; Yasuhiro Inada; Shigenobu Funahashi

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
172 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006

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