A theoretical studies on the energetic properties of triazole-benzene and triazole-pyridine derivatives.

CONTEXT: Theoretical studies of a series of heterocyclic high energetic molecules, triazole-benzene, and triazole-pyridine derivatives were conducted using density functional theory (DFT) at the B3PW91 6-31G(d,p)levels. Detonation properties, detonation velocity, and detonation pressure are evaluated using Kamlet-Jacobs equation. Isodesmic reactions were designed to find the HOF gas of the selected molecules. All compounds possess positive HOF indicating the suitability of the molecules as high energy materials. HOFsub were calculated using Politizer approach. The HOF solid value ranges from 190 to 476 kJ/mol. Notably compound 2,3,5,6-tetranitro-4-(4,5-dinitro-1,2,3-triazol)pyridine exhibits highest value 475.59 kJ/mol suggesting enhanced energy content. Density of the compounds ranges from 1.71 to 2.06 g/cm3. HOMO-LUMO analysis was carried out to evaluate reactivity of selected compounds. Stability and sensitivity of selected compounds were analysed by bond dissociation energy and impact sensitivity calculation. The bond dissociation energies range from 212 to 272 kJ/mol indicating more stability than TNT, RDX, and MTNI. The present study is useful for the laboratory synthesis and reactivity of high energy materials. This study shed light on the development of novel high energy materials for various applications.

METHOD: Molecular optimisation and performance matrix analysis were calculated using DFT at the B3PW91 6-31G(d,p) in Gaussian 09 package. Molecular surface property values are computed using Multiwfn_3.8_dev.