Designing novel copolymers of donor–acceptor polymers using an artificial intelligence method

Abstract

Using the ab initio Hartree–Fock crystal orbital results of three donor–acceptor polymers, PFUCO ([A]x), PSIFCO ([B]x) and PSIFCH ([C]x), the electronic properties of their novel quasi-one-dimensional copolymers (AmBn)x and (AmCn)x were investigated using an artificial intelligence technique, the genetic algorithm, in combination with negative factor counting and inverse iteration method. The repeat units in PFUCO consist of bifuran bridged by electron accepting groups Y (>CO); while in PSIFCO and PSIFCH, the repeat units consist of bicyclopentadifluorosilole bridged by electron accepting groups Y (Y is >CO in PSIFCO, and >CCH2 in PSIFCH). The trends in the electronic properties of the copolymers (AmBn)x and (AmCn)x as a function of block sizes m and n, and arrangement of units (periodic and random) in the copolymer chain are also discussed. The results obtained are important guidelines for molecular designing of copolymers with tailor-made conduction properties.