Proton transfer and solvent reorganization in organic clusters. A theoretical study

Reaction paths for proton transfer and solvent shell reorientation, calculated for excited phenol-(NH3)5 at CIS level, are used to estimate the corresponding rate constants. Solvent reorientation is found to be barrierless and fast compared to proton tunneling, suggesting that reported nonexponential transient decays, interpreted as proton transfer followed by solvent rearrangement, may be due to proton transfer from noncommunicating states.