title: Theoretical studies on the structure and detonation properties of amino-, methyl-, and nitro-substituted 3,4,5-trinitro-1H-pyrazoles.
abstract: In this study, 3,4,5-trinitro-1H-pyrazole (R20), 3,4,5-trinitro-1H-pyrazol-1-amine (R21), 1-methyl-3,4,5-trinitro-1H-pyrazole (R22), and 1,3,4,5-tetranitro-1H-pyrazole (R23) have been considered as potential candidates for high-energy density materials by quantum chemical treatment. The geometric and electronic structures, band gap, thermodynamic properties, crystal density and detonation properties were studied using density functional theory at the B3LYP/aug-cc-pVDZ level. The calculated energy of explosion, density, and detonation performance of model compounds are comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX), and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Atoms-in-molecules (AIM) analyses have also been carried to understand the nature of intramolecular interactions and the strength of trigger bonds.
authors: Advanced Centre of Research in High Energy Materials, University of Hyderabad, Hyderabad 500046, India. rpiitb@hotmail.com
authors: P
authors: P
authors: Ravi
authors: G M
authors: GM
authors: Gore
authors: V
authors: V
authors: Venkatesan
authors: Surya P
authors: SP
authors: Tewari
authors: A K
authors: AK
authors: Sikder
mesh_terms: D005107:Explosions; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D011720:Pyrazoles / Q000737:chemistry*; D013329:Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D011720:Pyrazoles