Electronic Structure of Immunoactive Molecules of 8–Azagona–12,17–Dione

Using the semiempirical method of partial neglect of differential overlap (PNDO), we have calculated the wave functions, energies, orbital configurations of electronic states, oscillator strengths of transitions, electronic density distributions, and dipole moments for the molecule of biologically active 8–azagona–12,17–dione, containing a conformationally rigid –acyl––aminovinylcarbonyl fragment. It has been established that as to their orbital nature the excited lower and higher singlet electronic states of this molecule are of the n^*– and ^* type respectively. The results of the theoretical analysis are in good qualitative agreement with the spectral data on absorption and luminescence. The calculations of the intermolecular interaction of the compound under consideration with a medium show that the molecular systems under consideration can possess a dynamic multicenter structure.