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 thermodynanical 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.

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The present work focused on the reduced graphene oxide contains a minimum of six oxygen atoms for the higher dipolar strength. The ionization potential and electron affinity decreased only for the six oxygen atoms based graphene. The six oxygen atoms based graphene have the highest dipole moment. The reduced graphene has 0.25 eV bandgap, which is very suitable for electron transfer. The six oxygen atoms based graphene leads to the least gauge including atomic orbital (GIAO) rotational tensor; however, it has the highest isotropic polarizability difference, diamagnetic susceptibility tensor difference, paramagnetic susceptibility tensor difference, and total susceptibility. The C-C bond length has increased only for the six oxygen atoms based graphene.