Tautomeric equilibria of the 2-pyridone/2-hydroxypyridine are studied using the coupled-cluster method with single, double, and triple excitations. The 0 K total energy difference is estimated to be 3.5 kcal/mol in favor of the hydroxy form.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
Research output: Contribution to journal › Article