title: Quantum chemical studies on the aminopolynitropyrazoles.
abstract: We have explored the geometric and electronic structures, band gap, thermodynamic properties, density, detonation velocity and detonation pressure of aminopolynitropyrazoles using the density functional theory (DFT) at the B3LYP/aug-cc-pVDZ level. The calculated detonation velocity and detonation pressure, stability and sensitivity of model compounds appear to be promising compared to the known explosives 3,4-dinitro-1 H-pyrazole (3,4-DNP), 3,5-dinitro-1 H-pyrazole (3,5-DNP), hexahydro-1,3,5-trinitro-1,3,5-triazinane (RDX) and octahydro-1,3,5,7-tetranitro-l,3,5,7-tetraazocane (HMX). The position of NH(2) group in the polynitropyrazoles presumably determines the structure, stability, sensitivity, density, detonation velocity and detonation pressure.
authors.affiliation: Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500 046, India. rpiitb@hotmail.com
authors.forename: Pasupala
authors.initials: P
authors.lastname: Ravi
authors.forename: Girish Mohan
authors.initials: GM
authors.lastname: Gore
authors.forename: Surya Prakash
authors.initials: SP
authors.lastname: Tewari
authors.forename: Arun Kanti
authors.initials: AK
authors.lastname: Sikder
mesh_terms: D002236:Carbohydrate Conformation; D053834:Explosive Agents / Q000737:chemistry*; D008958:Models, Molecular; D011720:Pyrazoles / Q000737:chemistry*
chemical_list: D053834:Explosive Agents; D011720:Pyrazoles