Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model.

ABSTRACT: The rapid growth of time-resolved spectroscopies and the theoretical advances in ab initio molecular dynamics (AIMD) pave the way to look at the real-time molecular motion following the electronic excitation. Here, we exploited the capabilities of AIMD combined with a hybrid implicit/explicit model of solvation to investigate the ultrafast excited-state proton transfer (ESPT) reaction of a super photoacid, known as QCy9, in water solution. QCy9 transfers a proton to a water solvent molecule within 100 fs upon the electronic excitation in aqueous solution, and it is the strongest photoacid reported in the literature so far. Because of the ultrafast kinetics, it has been experimentally hypothesized that the ESPT escapes the solvent dynamics control (Huppert et al., J. Photochem. Photobiol

SUBMITTER: Raucci U 

PROVIDER: S-EPMC8016186 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature