Effect of B۱۲N۱۲ junction on the energetic and chemical features of PATO: A density functional theory investigation

In this study, the reaction of ۳-Picrylamino-۱, ۲, ۴-Triazole (PATO) with B۱۲N۱۲ was investigated by density functional theory in the B۳LYP/۶-۳۱G(d) level of theory. There were two possible isomers for reaction of PATO with B۱۲N۱۲ via carbon and nitrogen atoms of triazole ring to the Born atom of B۱۲N۱۲ (I and II-isomers). Thermodynamic parameters of these reactions including formation Enthalpy changes (ΔHf), Gibbs free energy alterations (ΔGf) and Heat capacity (Cv) were calculated in the temperature range of ۳۰۰-۴۰۰K. 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 (∆Nmax) and chemical potential (μ) were computed.

کلیدواژه ها:

B۱۲N۱۲ ، Density functional theory (DFT) ، Energetic materials ، Thermodynamic parameters ، ۳-Picrylamino-۱ ، ۲ ، ۴-triazole (PATO)