Computational studies on linear, second and third-order nonlinear optical properties of novel styrylquinolinium dyes

Abstract

The electric dipole moments (μ), static dipole polarizabilities (α) and first hyperpolarizabilities (β) of styrylquinolinium dyes, D8 and D21, have been computed by density functional theory (DFT). The one-photon absorption (OPA) characterizations have been investigated using UV–vis spectroscopy and further interpreted using computational chemistry. The time-dependent Hartree–Fock (TDHF) method has been used to describe the dynamic dipole polarizabilities, dynamic second-order and also static and dynamic third-order nonlinear optical (NLO) properties. D8–D21 have rather high β and second hyperpolarizabilities (γ). The highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO–LUMO band gaps for D8–D21 have been evaluated by DFT.