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Dynamics of ion pair interconversion in a polar solvent
Open accessAbstract
The reaction rate and mechanism of the interconversion between a contact ion pair and solvent separated ion pair in model polar solvents is investigated by molecular dynamics (MD) simulation. The full rate constant for the model reaction is estimated from the product of the transition state theory (TST) rate constant, determined from the potential of mean force between the ions in an equilibrium solvent, and the transmission coefficient, which depends on the details of the dynamics. The collective character of the solvent motion in the reaction barrier crossing is examined in some detail, and the important role of solvent dynamics in causing the reaction rate to markedly deviate from the TST rate is discussed. The MD results are compared with the predictions of Kramers and Grote–Hynes theories.
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Cited by
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
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Kerisit, S., & Parker, S. C. (2004) · Journal of the American Chemical Society · doi:10.1021/ja0487776 · Cited by 296
Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics
Mandal, A., Taylor, M. A. D., Weight, B. M., Koessler, E. R., Li, X., & Huo, P. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.2c00855 · Cited by 270
Hamm, L. M., Wallace, A. F., & Dove, P. M. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp9108893 · Cited by 61
Metadata
- Authors
- Ciccotti, G., Ferrario, M., Hynes, J. T., & Kapral, R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1990-11-15
- Volume
- 93
- Issue
- 10
- Pages
- 7137-7147
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2041463653
- Cited by
- 197
- References
- 0
- FWCI
- 12.30
- Type
- journal article
- Language
- en
- Open access
- green
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- Ciccotti, G., Ferrario, M., Hynes, J. T., & Kapral, R. (1990). Dynamics of ion pair interconversion in a polar solvent. The Journal of Chemical Physics. https://doi.org/10.1063/1.459437
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