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Tautomeric equilibrium of 2-hydroxypyridine/2-pyridone: does a theoretical—experimental discrepancy exist?

✍ Scribed by Oswald G. Parchment; Neil A. Burton; Ian H. Hiller


Book ID
103030293
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
241 KB
Volume
203
Category
Article
ISSN
0009-2614

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📜 SIMILAR VOLUMES


On the mechanism of proton transfer in t
✍ Martin J. Scanlan; Ian H. Hillier 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 234 KB

The saddle point for the proton transfer invohred in the equilibrium 2-hydroxypyridine = 2-pyridone has been calculated in it 3-21G basis to be 206 kJ mol-\* above the hctim form, for a unimo!ecular mechanism. This barrier is estimated to be rc-du=d to 46 kJ mol-l in the self-associated dimer.

A theoretical investigation of potential
✍ Vincenzo Barone; Carlo Adamo 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 539 KB

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