Water exchange dynamics of lithium(I) ion in aqueous solution.
The water exchange dynamics of the fourfold coordinated first hydration shell of the lithium(I) ion was studied by both direct and umbrella sampling QM/MM-MD and classical MD simulations. The structural changes and energetics accompanying the activation process are discussed. The overall exchange rate constant was found to be k(ex) = 5.8 x 10(9) s(-1) from classical MD simulations. QM/MM-MD umbrella sampling simulations predict an exchange rate constant of k(TST) = 1.01 x 10(10) s(-1) as obtained from classical transition-state theory. First-shell ligands exchange preferably via an associatively activated mode.
Loeffler
Hannes H
HH
Laboratory of Analytical Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan. hal@iam.u-tokyo.ac.jp
Inada
Yasuhiro
Y
Funahashi
Shigenobu
S
D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D007700:Kinetics; D008024:Ligands; D008094:Lithium / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D014867:Water / Q000737:chemistry*
D002412:Cations; D008024:Ligands; D012996:Solutions; D014867:Water; D008094:Lithium