Probing quantum and dynamic effects in concerted proton-electron transfer reactions of phenol-base compounds.

ABSTRACT: The oxidation of three phenols, which contain an intramolecular hydrogen bond to a pendent pyridine or amine group, has been shown, in a previous experimental study, to undergo concerted proton-electron transfer (CPET). In this reaction, the electron is transferred to an outer-sphere oxidant, and the proton is transferred from the oxygen to nitrogen atom. In the present study, this reaction is studied computationally using a version of Hammes-Schiffer's multistate continuum theory where CPET is formulated as a transmission frequency between neutral and cation vibrational-electronic states. The neutral and cation proton vibrational wave functions are computed from one-dimensional potential energy surfaces (PESs) for the transferring proton in a fixed heavy atom framework. The overlap integr

SUBMITTER: Markle TF 

PROVIDER: S-EPMC3974916 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature