6533b86ffe1ef96bd12cd138
RESEARCH PRODUCT
An ab initio study of the tautomeric equilibria of the N-oxides of hydroxypyridines in the vapour phase
Gianfranco La MannaFranco Biondisubject
Bond lengthMolecular geometryElectronic correlationChemistryAb initio quantum chemistry methodsComputational chemistryPhase (matter)Ab initioMolecular orbitalPhysical and Theoretical ChemistryCondensed Matter PhysicsBiochemistryTautomerdescription
Abstract An ab initio self-consistent field molecular orbital study of the N-oxides of hydroxypyridines has been carried out. The optimized structures have been obtained at the 6-31G ∗ level, and the energy values have been computed at the 6-31G ∗ and MP2-6-31G ∗ //6-31G ∗ levels. The tautomerization energies for the three couples of systems in the vapour phase have been evaluated.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-11-01 | Journal of Molecular Structure: THEOCHEM |