• 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