Double- or single-well potential for GSIPT in 1-hydroxy-2-acetonaphthone?

被引：33

作者：

Catalan, J

Palomar, J

DePaz, JLG

机构：

[1] Depto. de Quimica Física Apl., Univ. Autónoma de Madrid, Cantoblanco

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 269卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(97)00242-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 conclusion does not support the assumption made by Douhal et al. on the HAN GSIPT curve is a double well potential curve.

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页码：151 / 155

页数：5

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