Abstract
This paper gives quantum-chemical analysis of polyarylene efficient use in interface structures. Quantumchemical calculations were performed for molecular systems representing simulated polyarylene polymer systems. The research involved 18 representatives of this class of compounds. Quantum-chemical calculations were conducted for all molecules using B3LYP/6-31+G(d) density functional theory method, and such energetic parameters were theoretically assessed as total energies of molecules and their negative and positive ions in molecular and optimized ionic geometries, energies of occupied and vacant molecular orbitals, magnitudes of vertical and adiabatic electron affinity and ionization potential as well as the dipole moment. The paper puts forward an algorithm for processing the results of quantum-chemical calculations based on the analysis of energy characteristics for monomeric units of polymers that makes it possible to reveal a certain relationship between chemical structure of an organic compound and electronic properties of the polymer-metal interface. The proposed algorithm allowed finding maximum deflection zones of energetic parameters and specific compounds, which are of interest for the formation of heterostructures.
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