All optical switching and the optical nonlinear properties of 4-(benzothiazolyldiazenyl)-3-chlorophenyl 4-(nonylthio)benzoate (EB-3Cl)

Chemical computational calculations are carried out to investigate the molecular structure of 4-(benzothiazolyldiazenyl)-3-chlorophenyl 4-(nonylthio)benzoate (EB-3Cl) via the density functional theory (DFT) method. The B3LYP method is used to optimize the geometrical structure of the EB-3Cl compound with 6-31G(d,p) basis set level. HOMO-LUMO energies and some nonlinear optical (NLO) properties are calculated via the same method used in geometry optimization. The results show that the synthesized compound has good optical properties. Good agreement correlations of experimental and theoretical findings are found. The index of nonlinear refraction (INR) of EB-3Cl is determined via two methods, the diffraction ring pattern (DRP) and the Z-scan. High INR value of 5.92 x 10(-7) cm(2)/W is obtained via the first method. Optical limiting (OLg), of the synthesized compound is studied with OLg threshold value of 8 mW is obtained. All optical switching technique is tested in the prepared compound with good results are obtained and DRPs are simulated numerically based on the Fresnel-Kirchhoff integral.

Automated summary

In this study, chemical computational calculations were conducted using density functional theory (DFT) to investigate the molecular structure of a synthesized compound, revealing good optical properties in agreement with experimental findings. The nonlinear refraction index (INR) of the compound was determined via two methods, and its optical limiting (OLg) properties were studied. Additionally, all optical switching technique was tested with successful results obtained, and diffraction ring patterns (DRPs) were numerically simulated based on the Fresnel-Kirchhoff integral.