Maryam Godarzi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran.
Roya Ahmadi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran.
Reza Ghiasi - Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Islamic Azad University, Tehran, Iran.
Mohammad Yousefi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran.

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.

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