Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study

Abstract

In this study, we have developed four new chromophores (TM1-TM4) and performed quantum chemical calculations to explore their nonlinear optical properties. Our focus was on understanding the impact of electron-donating substituents on 1,3,4-oxadiazole derivative chromophores. The natural bond orbital analysis confirmed the interactions between donors and acceptors as well as provided insights into intramolecular charge transfer. We also estimated dipole moment, linear polarizability molecular electrostatic potential, UV-visible spectra, and first hyperpolarizability. Our results revealed that TM1 with a strong and stable electron-donating group exhibited high first hyperpolarizability (Beta) 293,679.0178x10 sup(-34) esu. Additionally, TM1 exhibited a dipolar moment (mu) of 5.66 Debye and polarizability (Alpha) of 110.62x10 sup(-24) esu when measured in dimethyl sulfoxide (DMSO) solvent. Furthermore, in a benzene solvent, TM1 showed a low energy band gap of 5.33 eV by using the omega B97XD functional with a 6-311++G(d, p) basis set. Moreover, our study of intramolecular charge transfers highlighted N, N dimethyl triphenylamine and carbazole as major electron-donating groups among the four 1,3,4-oxadiazole derivative chromophores. This research illustrates the potential applications of these organic molecules in photonics due to their versatile nature.