Effect of B12N12 junction on the energetic and chemical features of PATO: A density functional theory investigation

Abstract

In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B₁₂N₁₂ was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B₁₂N₁₂ via carbon and nitrogen atoms of triazole ring to the Born atom of B₁₂N₁₂ (I and II-isomers). Thermodynamic parameters of these reactions including formation Enthalpy changes (ΔH_f), Gibbs free energy alterations (ΔG_f) and Heat capacity (C_v) were calculated in the temperature range of 300-400K. Variations of density and dipole moment values of PATO after interaction were studied. Also, the frontier orbital energies, HOMO-LUMO gap, chemical hardness (η), electrophilicity index (ω), charge transferred (∆N_max) and chemical potential (μ) were computed.