The Electronic Structure and Spectra of some Nitrogen Heterobenzenes

The ?-electron charge distributions and spectra are calculated for some nitrogen heterobenzenes, using self-consistent molecular orbital theory with configuration interaction. A single parameter is introduced to account for the difference in electron affinity between nitrogen and carbon atoms in the molecular framework. The assumption that this parameter is insensitive to changes in environment of the nitrogen atom is found to be satisfactory. There is a close (though superficial) resemblance between the present approach and that originally suggested by Huckel, elaboration being necessary mainly in discussion of spectra.

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