Numerical solution of solvent reorganization energy and its application in electron transfer reaction

Bi, Ting Jun; Ming, Mei Jun; Ren, Hai Sheng; Jiao, Yi; Li, Xiang Yuan

doi:10.1007/s00214-014-1557-7

Cited by 6 publications

(1 citation statement)

References 25 publications

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“…A matrix expression for solvent reorganization energy was recently developed by our group . Combining the numerical algorithm of the IEF‐PCM, a corresponding program can be implemented.…”

Section: Solvent Reorganization Energymentioning

confidence: 99%

An overview of continuum models for nonequilibrium solvation: Popular theories and new challenge

2015

Int J of Quantum Chemistry

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The effect of solvent on the electron transfer (ET) and spectral shifts has been the focus of experimental and theoretical studies and a key quantity in these studies is the solvent reorganization energy. There are a number of theoretical models toward the evaluation of nonequilibrium solvation free energy that were proposed decades ago and have been applied widely. In the past decade, however, we revisited the original theoretical derivations and identified a serious defect in the popular nonequilibrium solvation models which causes the significant overestimation of solvent reorganization energy and hence predicts a much lowed rate constant for ET in some cases. A rigorous derivation by means of contrained equilibrium principle of thermodynamics was subsequently conducted for the study of nonequilibrium solvation. In this review, the author outlined the intimate interplays among the representative models and analyzed what the possible problem could be. The key idea presented in our recent papers was highlighted. The constrained equilibrium principle in classical thermodynamics and its application to the nonequilibrium solvation were detailed, and a few argumentative examples in literature were taken for the validation of our theory.

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“…A matrix expression for solvent reorganization energy was recently developed by our group . Combining the numerical algorithm of the IEF‐PCM, a corresponding program can be implemented.…”

Section: Solvent Reorganization Energymentioning

confidence: 99%

An overview of continuum models for nonequilibrium solvation: Popular theories and new challenge

2015

Int J of Quantum Chemistry

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Conceptual Understanding of Mixed‐Valence Compounds and Its Extension to General Stereoisomerism

Reimers

McKemmish

2023

Mixed‐Valence Systems

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Quantum chemical calculation of the primary thermolysis reactions of 1,1-diamino-2,2-dinitroethylene (FOX-7)

Krisyuk

2020

Russ Chem Bull

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Numerical solution of solvent reorganization energy and its application in electron transfer reaction

Cited by 6 publications

References 25 publications

An overview of continuum models for nonequilibrium solvation: Popular theories and new challenge

An overview of continuum models for nonequilibrium solvation: Popular theories and new challenge

Conceptual Understanding of Mixed‐Valence Compounds and Its Extension to General Stereoisomerism

Quantum chemical calculation of the primary thermolysis reactions of 1,1-diamino-2,2-dinitroethylene (FOX-7)

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