DFT calculation and nonlinear optical properties of (E)-(2)-((8-hydroxyquinolin-5yl)diazenyl)-5-sulfamoylpheneyl)mercury(II) chloride

Abstract

The molecular structure of mercurated azo compound (A1), (E)-(2-((8-hydroxyquinolin-5-yl)diazenyl)-5-sulfamoylphenyl)mercury(II) chloride, is investigated theoretically by the DFT with the GGA approximation, PEB level and DNP as basis set. The nonlinear optical (NLO) properties of the synthesized azo compound are investigated using a continuous wave (cw), low power, with TEM00 mode laser beam using the methods diffraction ring patterns (DRPs) and Z-scan. The nonlinear refraction index (NRI) is calculated based on both methods where as high as 5.28 × 10−7 cm2/W of the NRI is determined via the DRPs. The optical limiting (OLg) property of the A1 compound is examined with limiting threshold of 10 mW is determined. The experimentally determined DRPs are simulated via Fresnel-Kirchhoff integral with good accord of experimental and theoretical results.