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ETUDE THEORIQUE DES SPECTRES ELECTRONIQUES DE DBRIVES DITHIOLIQUES G. PFISTER-GUILLOUZO, D. GONBEAU et J. DESCHAMPS Dam le cadre d'une etude experimentale et theorique des heterocycles sulfur&, nous avons abord6 I'examen de derives du dithiole-1,3 et du dithiole-1,2 en utilisant la methode C.N.D.O.
Using parameters fitted to the pyridine spectrum, SCF calculations have been carried through for seven monoaza cyclic compounds. The results obtained are discussed in the light of available experimental data and attention is particularly drawn to the electronic spectra and the ionization potentials.
The method described in the two previous papers of this series is further extended to poly-aza-derivatives of the conjugated hydrocarbons by fitting the integral (N +:NN) to the first singlet-singlet transition of pyridazine. Results are in satisfactory agreement with experiment.