TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND IN CYTOSINE - AN ASSESSMENT OF DENSITY-FUNCTIONAL METHODS, INCLUDING GRADIENT CORRECTIONS

Authors
HALL RJ BURTON NA HILLIER IH YOUNG PE
Citation
Rj. Hall et al., TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND IN CYTOSINE - AN ASSESSMENT OF DENSITY-FUNCTIONAL METHODS, INCLUDING GRADIENT CORRECTIONS, Chemical physics letters, 220(1-2), 1994, pp. 129-132
Citations number
28
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
220
Issue
1-2
Year of publication
1994
Pages
129 - 132
Database
ISI
SICI code
0009-2614(1994)220:1-2<129:TEI2AI>2.0.ZU;2-L
Abstract
The free energy differences between the enol and keto tautomers of 2-h ydroxypyridine and of cytosine are calculated employing density functi onal techniques including gradient corrections. In both cases the keto form is predicted to be more stable than the enol form, a result in q ualitative disagreement with experiment.