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• W2039341504 endingPage "5050" @default.
• W2039341504 startingPage "5032" @default.
• W2039341504 abstract "The one-electron description of heterocyclic five-membered ring polymers is derived on the basis of the Su–Schrieffer–Heeger–Hückel type Hamiltonian which accounts for the electronic interaction of the heteroatom p-orbital lone pair with the π band structure of the carbon backbone. An explicit form of the fifth order equation, the solutions of which determine the dispersion relations for five π electron bands and closed expressions of molecular orbitals, is obtained. The main accent is put on the gross π electronic polymer structure. It is shown that there exists one-to-one correspondence between the structure considered as a function of basic system parameters [such as the electron on-site energies at carbon (C) and heteroatom (X), and resonance integrals associated with C–C and X–C bonds] and zeros of the Green function of polymer building blocks—monomers. This interrelation is expressed in the form of certain equations for the monomer Green function matrix elements, which predict the values of system parameters at which the π electron spectrum contains closed gaps (some bands join each other), in-gap states, and degenerate bands. Ten band-edge energies of five π bands of heterocyclic polymers are found as analytical functions of system parameters. Four of 10 band-edge energies are shown to be independent of heteroatom parameters due to the system symmetry. The heteroatom effects on the band edges are traced for polythiophene, polypyrrole, and polyfuran. Theoretical results are compared with available experimental data, and band gaps and bandwidths of π electrons in heterocyclic polymers are predicted." @default.
• W2039341504 created "2016-06-24" @default.
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• W2039341504 date "1997-10-01" @default.
• W2039341504 modified "2023-09-23" @default.
• W2039341504 title "Analytical one-particle approach to the π electronic structure of heterocyclic polymers" @default.
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• W2039341504 doi "https://doi.org/10.1063/1.474867" @default.
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