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 ) .
Four small dyes with triphenylamine (TPA) as a donor and various acceptor groups connected with π-linker having chloro group are synthesized and studied for solvatochromism and DFT. Good solvatochromism is observed in compounds 2 and 4 having TPA attached to rhodamine-3-acetic acid and 4-aminosalicylic acid. The multilinear regression analysis supports the solvatochromic behaviour of the chromophores. The compound 4 shows viscosity sensing with 0.57 viscosity sensitivity (x) value as which is more as compared with the other compounds, and 14.14-fold increased emission intensity in viscous solution from 0 to 99% of PEG-400 in ethanol. These TPA based compounds 1, 2, 3, and 4 show two-photon absorption cross section in the range 702-1265 GM. The natural bond analysis shows charge transfer in compound having strong withdrawing groups, that is compound 1 and 2. The bond length alteration is correlated with the computationally obtained NLO properties and show linear correlation. The compound 1 is a better NLOphoric material than the other compound 2, 3, and 4 as revealed by solvatochromic and computational methods.
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