Abstract
AbstractQuinoxaline derivative QY 54 A, an analog of commercially available C.I. (Colour index) Disperse Yellow 54 (quinoline derivative) is synthesized and confirmed by 1H, 13C NMR, LC–MS, and CHN analysis. It is emissive (512 nm) with a quantum yield (ϕF) =0.34. The electrochemical properties of both the dyes were investigated using cyclic voltammetry (CV). The titled dyes are thermally stable (up to 350 °C). A comprehensive study of linear and nonlinear optical (NLO) properties of commercial dye (QY 54) and its analog (QY 54 A) are performed by Z‐scan and Density functional theory (DFT). The NLO (βo, γo) values obtained are compared with the NLO (βo, γo) values of urea. Ten different functionals are used to see the effect of %Hartree Fork (HF) exchange on computed NLO properties of both the dyes. The functional M06‐HF (100% HF) and ωB97 (0‐100% HF) perform better for evaluating NLO properties. The Z‐scan and DFT result reveal that QY 54 A and QY54 are excellent NLOphores. The stability and enhancement in NLO properties of QY 54 A are due to electrophilicity index (ω), the Intramolecular charge transfer (ICT) character is confirmed by HOMO‐LUMO study (2.19 eV), quinoid character (0.0230 A°) and molecular electrostatic potential (MEP) plots.
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