Isomeric methoxypyridine-1-oxides and 1-methoxypyridones: electronic spectra and structure

Article abstract of DOI:10.1016/0584-8539(85)80236-1

The electronic spectra of the isomeric of hydroxypyridine-1-oxides and 1-hydroxy-pyridones were calculated by the CNDO/CI method.Transition energies, intensities and assignments were compared with the u.v. spectra recorded for the first time on all the methyl.substituted isomers under similar conditions in non-aqueous solvents.Ground state properties of the same compounds were calculated after a full geometry optimization using the CNDO/2 and MINDO/3 approximations.