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Theoretical and Computational Chemistry Series
Reaction Rate Constant Computations: Theories and Applications
Edited by
Keli Han;
Keli Han
Dalian Institute of Chemical Physics, China
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Tianshu Chu
Tianshu Chu
Dalian Institute of Chemical Physics, China
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Hardback ISBN:
978-1-84973-650-3
PDF ISBN:
978-1-84973-775-3
No. of Pages:
572
Publication date:
18 Oct 2013
Book Chapter
CHAPTER 11: Free Energetics and Kinetics of Charge Transfer and Shift Reactions in Room‐Temperature Ionic Liquids
By
Hyung J. Kim
Hyung J. Kim
Department of Chemistry
Carnegie Mellon University, Pittsburgh, PA 15213, USA and School of Computational Sciences, Korea Institute for Advanced Study
Korea
[email protected]
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Published:18 Oct 2013
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Page range:
260 - 282
Citation
Y. Shim and H. J. Kim, in Reaction Rate Constant Computations: Theories and Applications, ed. K. Han and T. Chu, The Royal Society of Chemistry, 2013, pp. 260-282.
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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.
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