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.
Proton transfer in excited electronic states: environmental effects on the tautomerization of 2-pyridone
β Scribed by Vincenzo Barone; Carlo Adamo
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 891 KB
- Volume
- 80
- Category
- Article
- ISSN
- 1010-6030
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