Quantum Chemical Studies on the Structure and Performance Properties of 1,3,4,5-Tetranitropyrazole: A Stable New High Energy Density Molecule

Molecular orbital calculations were performed for the geometric and electronic structures, band gap, thermodynamic properties, density, detonation velocity, detonation pressure, stability and sensitivity of 1,3,4,5-tetranitropyrazole (R23). The calculated density (approx. 2060 kg m−3), detonation velocity (approx. 9.242 km s−1) and detonation pressure (approx. 41.30 GPa) of the model compound are appearing to be promising compared to hexahydro-1,3,5-trinito-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-l,3,5,7-tetrazocine (HMX). Bader’s atoms-in-molecules (AIM) analysis was also performed to understand the nature of the intramolecular N⋅⋅⋅O interactions and the strength of trigger XNO2 bonds (where XC, N) of the optimized structure computed from the B3LYP/aug-cc-pVDZ level.