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

Authors

• Maryam Godarzi ¹
• Reza Ghiasi ²
• Fatemeh Abdollahi ³
• Mohammad Yousefi ⁴

1. Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran.
2. Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, Iran.
3. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.
4. Department of Chemistry, Yadegar-e Imam Khomeini (RAH) Shahr-e Rey Branch, Islamic Azad University, Tehran, Iran.

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.

Keywords

• 3-Picrylamino-1
• 4-triazole (PATO)
• B12N12
• Density functional theory (DFT)
• Energetic materials
• Thermodynamic parameters