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Theoretical study on the molecular tautomerism of the 3-hydroxy-pyridin-4-one system

✍ Scribed by Zborowski, Krzysztof K.; Mohammadpour, Mehrdad; Sadeghi, Amir; Proniewicz, Leonard M.

Book ID
120485400
Publisher
Taylor and Francis Group
Year
2013
Tongue
English
Weight
299 KB
Volume
111
Category
Article
ISSN
0026-8976

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πŸ“œ SIMILAR VOLUMES

Ab initio molecular orbital study of the
Ab initio molecular orbital study of the tautomerism of 4-hydroxy-2-pyridinone
✍ 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,