HMO and SCF PPP CI calculations applied to UV spectra of acetyl pyridines and their N-oxides

ABSTRACT

HMO and Pariser-Parr-Pople Cl calculations were applied to the UV spectral data of acetyl pyridines and their N-oxides. The correlations revealed several trends and good agreement between theory and experiment. The effect of introducing the auxiliary inductive parameter [AIP] on the HMO calculation was investigated. CT band assignment as well as oscillator strengths and transition moments obtained from PPP calculations were also considered