Molecular modeling in design of nonlinear-optical polymer materials doped with indolizine chromophores with isolating groups in donor and acceptor moieties

Abstract

Molecular modeling of composite PMMA-based polymer materials doped with nonlinear-optical (NLO) chromophores with indolizine donor, octatetraene ν-conjugated bridge and tricyanofuran acceptor is performed. Composite systems with various chromophore contents were considered, the effect of chromophore concentration on their aggregation is studied. Composite materials, doped with substituted chromophores, were considered, and most effective isolating groups, which could prevent the chromophore aggregation and promote NLO activity growth, are revealed.