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

Abstract

Solvent effects on the quenching process from the first excited state of 5-(1-pyrenyl)-2⿲-deoxyuridine (Py-dU) were theoretically examined. Our results suggest that the excited-state electron transfer occurs without the so-called proton-coupled electron transfer process, which supports experimental results. Although there are no remarkable differences observed in the structure and the corresponding S1 excitation energy between the solutions of MeOH and MeCN within a polarizable continuum model, we report here that hydrogen bonds between the explicit MeOH molecule with the dU moiety, whose structure was frequently found in molecular dynamics simulations, result in an enhancement of the electron-transfer rate constant.