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Theoretical study of the tautomeric equilibrium of 4(1H)-pyridinone in solution

✍ Scribed by Sordo, J. A.; Klobukowski, M.; Fraga, Serafin


Book ID
125516924
Publisher
American Chemical Society
Year
1985
Tongue
English
Weight
429 KB
Volume
107
Category
Article
ISSN
0002-7863

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Ab initio molecular orbital study of the
✍ H. Bernhard Schlegel πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 355 KB

## Abstract __Ab initio__ calculations were performed on 2,4‐pyridinediol, 4‐hydroxy‐2‐pyridinone, and 2hydroxy‐4‐pyridinone at the HF/3‐21__G__ level with full geometry optimization. Two conformations of the hydroxyl group were considered for each tautomer. Corrections for polarization functions,