Theoretical studies on the structure and detonation properties of amino-, methyl-, and nitro-substituted 3,4,5-trinitro-1H-pyrazoles

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 an...

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Bibliographic Details
Published in:Journal of hazardous materials 2010-11, Vol.183 (1-3), p.859-865
Main Authors: RAVI, P, GORE, G. M, VENKATESAN, V, TEWARI, Surya P, SIKDER, A. K
Format: Article
Language:English
Subjects:
Applied sciences
Band theory
Crystal structure
Density
Density functional theory
Detonation
Exact sciences and technology
Explosions
HMX
Models, Molecular
Models, Theoretical
Molecular Structure
Pollution
Pyrazoles - chemistry
Quantum chemistry
RDX
Structure-Activity Relationship
Thermodynamics
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Summary: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.
ISSN:0304-3894
1873-3336
DOI:10.1016/j.jhazmat.2010.07.106