Reaction Rate Constant Computations: Theories and Applications
CHAPTER 11: Free Energetics and Kinetics of Charge Transfer and Shift Reactions in Room‐Temperature Ionic Liquids
Published:18 Oct 2013
Special Collection: 2013 ebook collection , 2011-2015 physical chemistry subject collection
Youngseon Shim, Hyung J. Kim, 2013. "Free Energetics and Kinetics of Charge Transfer and Shift Reactions in Room‐Temperature Ionic Liquids", Reaction Rate Constant Computations: Theories and Applications, Keli Han, Tianshu Chu
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A review of recent theoretical and computational work on unimolecular electron transfer and SN1 ionization in room‐temperature ionic liquids is given. For both processes, molecular dynamics simulation results for reaction free energetics and barrier crossing kinetics are discussed and their theoretical analyses are presented. The roles played by activation and deactivation in ET kinetics are also described. Special attention is paid to the aspects shared by and the contrasts with conventional polar solvents.