Electronic structure of perimidine

The electronic configurations and dipole moments of the ground and excited states of perimidine, imidazole, and benzimidazole were calculated by means of the self-consistent-field molecular orbital (SC F MO) method using the Pariser-Parr-Pople (PPP) approximation. The reactivity of perimidine is discussed. The results of the calculations by the PPP method are compared with earlier calculations based on the simple MO method. An interpretation of the electronic spectrum of perimidine is given.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 678–681, May, 1971.