Conclusions
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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.
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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.
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3.
The ionization potentials and electron affinities of the macromolecules are lower (with a rare exception) than the corresponding values for isolated elementary fragments.
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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.
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 11, pp. 2515–2522, November, 1973.
Let us express our gratitude to D. A. Bochvar for his discussion of the results obtained.
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Stankevich, I.V., Tomilin, O.B. Investigation of the electronic structure of macromolecules as a function of the number of elementary fragments. Russ Chem Bull 22, 2454–2459 (1973). https://doi.org/10.1007/BF00926393
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DOI: https://doi.org/10.1007/BF00926393