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

摘要

In this work, we present the theoretical quantum chemical calculation of UV-Vis spectroscopy and electronic effect delocalization of pi-conjugated molecular system variation based of benzodifuran (BDF) derivatives with 6-substituted by furan, thiophene or pentafluor-ophenyl 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 (beta) and second (gamma) 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.