Linear and nonlinear optical properties of 1-(2-ethoxyphenyl)-3-(4-nitrophenyl) triazene (ENT)

In this study, 1- (2-ethoxyphenyl) -3- (4-nitrophenyl) triazene (ENT) as a compound with high nonlinear optical properties for application in optical devises has been studied. For this purpose, linear and nonlinear optical properties of asymmetric diaryl triazene with electron acceptor and donor subsituents are investigated. Initially 1- (2-ethoxyphenyl) -3- (4-nitrophenyl) triazene (ENT) was synthesized and its structure and properties were identified by melting point, IR and HNMR spectroscopy. Then the UV-Vis spectrum of the compound was prepared and band gap energy (2.4 eV) was calculated using the Tauc equation. In addition, the natural bond orbital (NBO) calculations, frontier molecular orbitals, dipolemoment moment, second and third order hyperpolarizability and anisotropy (Δ α) were calculated using density functional theory (DFT) calculation with 6-31G++(d,p) basis set. frontier molecular orbital studies and band gap energy calculations, high amounts of dipolemoment and high polarizability as well as the results of intramolecular electron transfer (ICT) obtained from NBO calculations indicated ENT molecule has high ICT and may have potential applications in the development of NLO materials and optical devises.