Investigation of the electronic structure of macromolecules as a function of the number of elementary fragments

Abstract

1. The energy characteristics of 33 macromolecules (π-electronic spectrum, π-electronic energy, energy gap, ionization potential, and electron affinity) were found by the MO LCAO method in the π-electronic approximation of Huckel. 2. For all the macromolecules studied, in comparison with the system of isolated fragments corresponding to them, there is a substantial gain ΔE(j) in π-electronic energy. The greatest energy of conjugation Δe(j) is observed for macrosystems whose elementary fragments are bonded together by two bonds. 3. The ionization potentials and electron affinities of the macromolecules are lower (with a rare exception) than the corresponding values for isolated elementary fragments. 4. In the π-electronic spectra of the macromolecules, the energy gap, as a rule, is correlated with the electro negativity of the heteroatoms O, N, and S.