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Quinoxaline derivative QY 54 A, an analog of commercially available C.I. (Colour index) Disperse Yellow 54 (quinoline derivative) is synthesized and confirmed by 1 H, 13 C NMR, LC-MS, and CHN analysis. It is emissive (512 nm) with a quantum yield (φ F ) = 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 (β o , γ o ) values obtained are compared with the NLO (β o , γ o ) 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.[a] N. N. Ayare, M. Rajeshirke, Prof. N. Sekar

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