Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: A theoretical study

â¿¢Explicit solvent effects on the excited-state electron-transfer rate constants are presented.â¿¢Difference between protic and aprotic solvents are shown in detail.â¿¢Hydrogen bond between solvent and solute causes enhancement of excited-state electron-transfer rate.â¿¢Combined density functional and classical molecular dynamics simulation results are demonstrated.â¿¢Excited-state electron-transfer rates are evaluated on the basis of a Marcus theory.