title: Water exchange dynamics of manganese(II), cobalt(II), and nickel(II) ions in aqueous solution.
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.
authors.affiliation: Laboratory of Analytical Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan. hal@iam.u-tokyo.ac.jp
authors.forename: Hannes H
authors.initials: HH
authors.lastname: Loffler
authors.forename: Ahmed M
authors.initials: AM
authors.lastname: Mohammed
authors.forename: Yasuhiro
authors.initials: Y
authors.lastname: Inada
authors.forename: Shigenobu
authors.initials: S
authors.lastname: Funahashi
mesh_terms: D003035:Cobalt / Q000737:chemistry*; D003198:Computer Simulation; D007477:Ions / Q000737:chemistry; D008345:Manganese / Q000737:chemistry*; D008956:Models, Chemical; D009532:Nickel / Q000737:chemistry*; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D007477:Ions; D012996:Solutions; D014867:Water; D003035:Cobalt; D008345:Manganese; D009532:Nickel