Theoretical Investigation of the Interaction between 2-Pyridone/2-Hydroxypyridine and Ammonia
✍ Scribed by Dkhissi, Ahmed; Adamowicz, Ludwik; Maes, Guido
- Book ID
- 126868085
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 69 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract SCF–MO–LCAO __ab‐initio__ computations were carried out for the four tautomers 2‐pyridone, 2‐hydroxypyridine, 3‐pyridone, and 3‐hydroxypyridine interacting with a water molecule placed at different positions and orientations around each of them. The computed interaction energies were fi
The kinetics and thermodynamics of lactam/lactim tautomerization in 2-pyridone through intramolecular proton transfer have been investigated for the lowest three singlet electronic states. All the energy extrema on the three surfaces have been located and the concerted reaction paths have been trace