Quantum-Chemical Modeling of the Efficiency of Using Polymers in Interface Structures

Abstract

In this work, a quantum-chemical analysis of the effectiveness of the use of polyarylenephthalides in interface structures is carried out. Quantum chemical calculations are performed for molecular systems, which are model polymer systems of the polyarylene class — polyarylenephthalides. In total, 9 representatives of this class of compounds are considered. Quantum chemical calculations are performed for all molecules using the density functional theory method B3LYP/6-31 +G(d) and such energy parameters as the total energies of the molecules and their negative and positive ions in molecular and optimized ionic geometries; energies of occupied and vacant molecular orbitals; the values of vertical and adiabatic electron affinity and ionization potential, as well as the dipole moment are theoretically estimated. In this paper, the authors propose an algorithm for processing the results of quantum-chemical calculations based on the analysis of the energy characteristics of the polymer monomer unit, which makes it possible to reveal a certain relationship between the chemical structure of the organic compound and the electronic properties of the metal/polymer interface. The proposed algorithm makes it possible to identify areas of maximum deviation of energy parameters and specific compounds that are of interest for the formation of heterostructures. The correlation of the results obtained using the methods of quantum chemical modeling with the experimental results on the determination of potential barriers at the metal/polymer interface and conductivity along the polymer/polymer interface is shown.