LAUSR

Abstract Since organic materials have applications in many fields, characterization and optical parameters of 3-(Biphenyl-4-yl)-5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazole (TAZ) molecule have been investigated in different solvents. First, UV–vis spectra and optical parameters such as mass extinction coefficient ( α m a s s ), optical band gap E g , refractive index n , optical and electrical conductance values have been also researched as experimental and theoretical. Also the most stable state, frontier molecular orbitals and Non-linear optical properties have been investigated with DFT methods and HOMO-LUMO energy range of TAZ molecule have been compared experimentally to the optical band gap. According to the results, it was seen that the TAZ material was suitable for opto-electronic applications because of its high refractive index and wide Eg value.