Phototransformations in m-aminophenol: A theoretical and experimental study

The mechanism of the COH conformational changes in m-aminophenol as competitive processes to the photo-destruction of the compound was studied in water and acetonitrile solutions. The excited-state reaction paths of the conformational mechanism were studied at the BLYP/aug-cc-pVDZ level of theory applying the linear interpolation in internal coordinates approach. They showed almost barrierless 1ππ∗ excited-state reaction paths leading to conical intersections S0/S1 that is responsible for the internal conversion to the ground states of the reactant or the photoproduct.