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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
