DFT structural and optical nonlinear investigations of a synthesized new azo β-diketone dye

Abstract

A new azo β-diketone (NA1) compound is synthesized by coupling reaction of 4-aminoantipyrine with acetylacetone. The NA1 compound is characterized via FTIR, Mass, 1H NMR and 13C NMR spectroscopies. The keto-enol tautomers of the compound electronic structures and energies are investigated using density functional theory (DFT) via B3LYP method/6-311G (d,p) level. The NA1 compound nonlinear optical (NLO) properties are studied via the diffraction patterns (DPs) and the Z-scan where the compound nonlinear index of refraction (NIR), the optical limiting (OLg) property using 473 nm visible, low power, continuous (cw) laser beam are used while the all-optical switching (AOS) property is studied using two laser beams of wavelengths 473 nm and 532 nm.