Water exchange dynamics of manganese(II), cobalt(II), and nickel(II) ions in aqueous solution |
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Authors: | Loffler Hannes H Mohammed Ahmed M Inada Yasuhiro Funahashi Shigenobu |
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Affiliation: | Laboratory of Analytical Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan. hal@iam.u-tokyo.ac.jp |
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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. |
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Keywords: | umbrella sampling transition metal ions kinetics water exchange reaction rates |
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