NLO properties of 1, 4-naphthoquinone, Juglone and Lawsone by DFT and Z-scan technique – A detailed study

Abstract

1, 4-Naphthoquinone, 2-hydroxy-1,4-naphthoquinone (Lawsone) and 5-hydroxy-1,4-naphthoquinone (Juglone) have been investigated for their nonlinear optical (NLO) properties using Z-scan technique and Density Functional Theory (DFT) method. The Z-scan results show that all the three compounds have appreciable NLO properties. Among the three molecules Juglone showed the highest static hyperpolarizability value. The functional CAM-B3LYP performed better than BHHLYP and B3LYP in computing NLO properties. Solvent environment plays a decisive role in NLO properties of naphthoquinone derivatives. Polar solvent environment enhanced the NLO characteristics.