Roya Ahmadi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Maryam Godarzi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Majid Monajemi - Science and Research Branch, Islamic Azad University, P.O. Box ۱۴۱۵۵-۷۷۵, Tehran, Iran
Reza Ghiasi - Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Islamic Azad University,Tehran, Iran

In this study the explosive substance, 3-Picrylamino-1,2,4-triazole (PATO), was attached to nanostructure of Nano cone from its triazole ring. In various temperatures thermodynamic parameters of PATO with Nano cone have been calculated using one of the density functional theory methods, Becke, three-parameter, Lee-Yang-Parr (B3LYP). Thus, these materials were optimized. Then, the thermodynamic parameters were calculated. Enthalpy values (ΔH), Specific heat capacity (Cv) and Gibbs free energy (ΔG) were computed for these reactions. Important parameters such as the amount of HOMO/LUMO molecular orbital levels, chemical hardness (η), electrophilicity scale (ω), charge transferred (∆Nmax) and chemical potential (μ) were also computed. Finally, the effect of connection location of nanostructure of Nano cone to PATO on explosion properties and other chemical attributes of PATO were evaluated.

Thermodynamic, Explosive, PATO, Nano cone