|
rdf:type |
|
|
lifeskim:mentions |
|
|
pubmed:issue |
16
|
|
pubmed:dateCreated |
2006-10-25
|
|
pubmed:abstractText |
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.
|
|
pubmed:language |
eng
|
|
pubmed:journal |
|
|
pubmed:citationSubset |
IM
|
|
pubmed:chemical |
|
|
pubmed:status |
MEDLINE
|
|
pubmed:month |
Dec
|
|
pubmed:issn |
0192-8651
|
|
pubmed:author |
|
|
pubmed:issnType |
Print
|
|
pubmed:volume |
27
|
|
pubmed:owner |
NLM
|
|
pubmed:authorsComplete |
Y
|
|
pubmed:pagination |
1944-9
|
|
pubmed:meshHeading |
|
|
pubmed:year |
2006
|
|
pubmed:articleTitle |
Water exchange dynamics of manganese(II), cobalt(II), and nickel(II) ions in aqueous solution.
|
|
pubmed:affiliation |
Laboratory of Analytical Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan. hal@iam.u-tokyo.ac.jp
|
|
pubmed:publicationType |
Journal Article,
Research Support, Non-U.S. Gov't
|
