Linear and nonlinear optical properties of 1-(2-methoxyphenyl)-3-(4-chlorophenyl) triazene

Abstract

Abstract In this research, 1-(2-methoxyphenyl)-3-(4-chlorophenyl) triazene was studied as a compound with high nonlinear optical properties for use in optical devices. For this purpose, the compound was synthesized and its structure was identified by melting point and infrared and nuclear magnetic resonance spectroscopy. Then, the bandgap energy of the title compound was determined to be 2.4 eV using the Tauc relation. Density functional theory and time-dependent methods were used for calculations of magnetic moment, natural band orbital, analysis of frontier molecular orbitals, first and second order hyperpolarizability. The results showed a dipole moment of 2.45 Debye for the molecule. The calculation of the hyperpolarizability showed the values of −109.6, 128.9 and −3694 a.u. for the first, second and third order polarizability respectively. Finally, the experimental and computational results showed that the compound has significant nonlinear optical properties and will be suitable for nonlinear optics studies and applications in optical devices.