a] 3-Azabenzanthrone based chromophores are investigated to study the effect of different substituents on optical and "nonlinear optical (NLO)" properties by means of density functional theory (DFT) with global hybrid functionals (GHs) -B3LYP and BHandHLYP, range separated hybrid functionals (RSHs) CAMÀ B3LYP, wB97, wB97X, wB97XD and the basis sets 6-31 + G(d), cc-pVDZ, and cc-pVTZ. It is observed that the incorporation of an electron withdrawing group at the 1 position and an electron donating group at the 2 and 6 positions of 3azabenzanthrone system led to more red shifted absorption maxima and showed better NLO response. Molecule 3 with electron withdrawing -CN at the 1 position exhibited the highest absorption wavelength (λ = 590 nm). The geometries, dipole moments, HOMO-LUMO energy gaps, total hyperpolarizability are calculated to investigate the effect of different substituents on the photophysical and NLO properties of 3azabenzanthrone based chromophores. The insertion of -CN group at the 1 position of 3-azabenzanthrone system resulted in higher first order hyperpolarizability (β 0 ) .
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