DOUBLE-WELL OR SINGLE-WELL POTENTIAL FOR GSIPT IN 1-HYDROXY-2-ACETONAPHTHONE

Potential energy surfaces for intramolecular proton transfer of ground state (GSIPT) of 2-hydroxyacetophenone and 1-hydroxy-2-acetonaphthone have been calculated by using MP2 and B3LYP methods. The main results are as follows. (a) Intramolecular proton transfer shows an strong co upling with the distances between the oxygen atoms which support the i ntramolecular hydrogen-bonding. (b) The correlated GSIPT curves of bot h compounds have a single minimum in the ground state, corresponding t o the enol form. (c) This previous conclusion does not support the ass umption made by Douhal et al. on the HAN GSIPT curve is a double well potential curve.