Enhanced nonlinear optical properties due to electronic delocalization in conjugated benzodifuran derivatives

Abstract

In this work, we present the theoretical quantum chemical calculation of UV–Vis spectroscopy and electronic effect delocalization of π-conjugated molecular system variation based of benzodifuran (BDF) derivatives with 6-substituted by furan, thiophene or pentafluorophenyl cycles by azomethine bonds. For the geometrical optimization, dipole moments and frontier molecular orbital HOMO and LUMO energies we use the Becke’s functional B3LYP with a polarized and diffused 6-31+G(d,p) basis set. For the first (β) and second (γ) hyperpolarizabilities calculation we use the time-dependent Hartree–Fock (TDHF) method with 6-31+G(d,p) basis set. In particular, we discuss correlation between the chemical structures of benzodifuran based derivatives and their NLO properties.