A theoretical investigation of nonlinear optical and electronic molecular parameters of hexabutyloxytryphenylene and halogenated hexabutyloxytryphenylene molecules using density functional theory (DFT) for nonlinear device applications

Abstract

Abstract In this work, we discuss the molecular properties of hexabutyloxytryphenylene (HAT4) and halogenated HAT4 using density functional theory (DFT) with B3LYP method and Pople basis set (6-31G, 6-31G*, 6-31G**) for the generation of non-linear optical and electronic parameters. Using DFT method, the dependence of electro-optical parameters of halogenated HAT4 such as dipole moment, mean polarizability, anisotropy in polarizability and hyperpolarizability along with global parameters such as ionization potential, electron affinity, electronegativity, chemical hardness and electrophilicity index on the halogens in the core of the considered molecules has been studied in this work. Further, the frontier molecular orbital analysis for pure HAT4 and halogenated HAT4 molecules has been carried out. The proposed study helps us to analyse the effect of halogenation on the linear, non-linear as well as thermodynamical properties of HAT4 molecules such as HOMO-LUMO gap, thermal energy, entropy and specific heat capacity. The effect of halogenation also leads to understand the modification of nonlinear parameters of HAT4 for the interaction of nonlinear fields.