Linear and nonlinear properties of Violerythrin and the quinoid carotenoid isorenieratene-3,3′-dione

Abstract

This study investigates the optical properties and first-order hyperpolarizability of Violerythrin (SV) and quinoid carotenoid isorenieratene-3,3′-dione (IRD) structures, prominent natural nonlinear materials, using DFT and TD-DFT methods. Employing B3LYP and CAM-B3LYP functionals with a 6–311++G (d, p) basis set, calculations are conducted in both gas and acetone environments. Results show IRD's preference due to its closer alignment with experimental values and its red-shifted absorption compared to SV. In acetone, reductions in HOMO-LUMO energy gaps and increases in electrophilicity index suggest potential electron transfer with low band gap molecules. Higher dipole moments in acetone indicate increased charge transfer due to solvation. IRD exhibits superior nonlinear optical characteristics compared to SV in both acetone and gas phases, highlighting avenues for further experimental exploration.