Title of article :
Double- or single-well potential for GSIPT in 1-hydroxy-2-acetonaphthone?
Author/Authors :
Catalلn، نويسنده , , J. and Palomar-Pardavé، نويسنده , , J. and De Paz، نويسنده , , J.L.G.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1997
Pages :
5
From page :
151
To page :
155
Abstract :
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 coupling with the distances between the oxygen atoms which support the intramolecular hydrogen-bonding. (b) The correlated GSIPT curves of both compounds have a single minimum in the ground state, corresponding to the enol form. (c) This previous coclusion does not support the assumption made by Douhal et al. on the HAN GSIPT curve is a double well potential curve.
Journal title :
Chemical Physics Letters
Serial Year :
1997
Journal title :
Chemical Physics Letters
Record number :
1780479
Link To Document :
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