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.
The aim of this paper was to analyze the structure, vibrations and to do global analyses of molecules of p-n-alkyl benzoic acid (nBAC). The energy, IR, and Homo-Lumo optimised parameters were calculated using a density functional method. The global reactivity descriptors of molecules, including electro-negativity, electron affinity, ionisation potential, global softness, chemical potential, and energy gaps is further shown by band gap value drops. It offers important details on the stability of nBAC molecules (n=4,5,6,7,8,9). It has been demonstrated that the molecular series displays the energy of an isolated molecule as the length of the alkyl chain rises. The molecular series is useful for insulating applications since it also has a high band gap.
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