𝔖 Bobbio Scriptorium
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Ab initio study of the structure and tautomerism in 7-hydroxy-1-indanone

✍ Scribed by Ana M. Graña; Miguel A. Rios; Jesús Rodriguez


Book ID
113257195
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
258 KB
Volume
226
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES


Ab initio molecular orbital study of the
✍ H. Bernhard Schlegel 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 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,

The thioketone–enethiol tautomerism of a
✍ Alfredo E. Bruno; Ronald P. Steer; Paul G. Mezey 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 478 KB

Approximate minimum energy reaction paths have been calculated for two thioketone-enethiol tautomeric systems using an ab initio SCF-MO method. The calculations indicate nearly equal stabilities of the isolated tautomers in both systems and an energy barrier of ca. 85 kcal/mol for their interconvers