Reorganization Energies, Entropies, and Free Energy Surfaces for Electron Transfer.
J Phys Chem B
; 125(29): 7940-7945, 2021 07 29.
Article
em En
| MEDLINE
| ID: mdl-34275278
ABSTRACT
Reorganization energies for an intramolecular self-exchange electron-transfer reaction are calculated by quantum-classical molecular dynamics simulations in four solvents with varying polarity and at temperatures ranging from 250 to 350 K. The reorganization free energies for polar solvents decrease systematically with increasing temperature, indicating that they include substantial contributions from entropy changes. The variances of the energy gap between the reactant and product states have a major component that is relatively insensitive to temperature. Explanations are suggested for these observations, which appear to necessitate rethinking the free energy functions of a distributed coordinate that frequently are used in discussions of reaction dynamics.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Elétrons
/
Simulação de Dinâmica Molecular
Idioma:
En
Revista:
J Phys Chem B
Assunto da revista:
QUIMICA
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
Estados Unidos