Theoretical estimations of dynamic first hyperpolarizability of D-π-A chromophores with fused (azinylmethylene)malononitrile macroacceptors

DFT study of nonlinear-optical chromophores Q′ , Q Ph , PP1 and Q on with fused (azinylmethylene)malononitrile macro-acceptors (azine is quinoline, quinoxaline , pyridopyrazine and quinoxaline-2-one) is performed. Small effect of conformation on the first hyperpolarizability , β, values is demonstrated. The solvent effect on the molecular polarizabilities is considered by the example of dioxane and dichloromethane both for static and dynamic cases. The ratios of β(2ω) for the cases solvent/gas increase gradually in a series Q′ , Q Ph , PP1 and Q on correlating with azine moiety aromaticity decrease. The highest β(2ω), 2655⋅10 −30 esu, is obtained for Q on in dichloromethane . • Chromophores with macro-acceptors composed of fused azine and malononitrile moieties are studied. • Static and dynamic molecular polarizabilities in gas and solvent are analyzed. • The synergetic role of components in macro-acceptor is obtained. • Insignificant effect of chromophore conformation on the first hyperpolarizability is revealed. • Chromophore with quinoxalinone moiety demonstrates the highest β in dichloromethane at 1907 nm.