Quantum chemical studies on the structure and detonation properties of the fused polynitrodiazoles: New high energy density molecules

✍ Scribed by P. Ravi; G.M. Gore; Surya P. Tewari; A. K. Sikder

• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 275 KB
• Volume: 111
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.22976

✦ Synopsis

Abstract

In this study, we explore the possibility that fused polynitrodiazoles act as high energy density materials. Density functional theory calculations at the B3LYP/aug‐cc‐pVDZ level were performed to predict the structure, energy of explosion (≈1.68 kcal g^−1^), density (≈1.98 g cm^−3^), detonation velocity (≈9.50 km s^−1^), and detonation pressure (≈41.50 GPa) of model molecules. The predicted properties have been found to be promising compared with 3,4,5‐trinitro‐1__H__‐pyrazole, 1,3,5‐trinitro‐1,3,5‐triazinane, and octahydro‐1,3,5,7‐tetranitro‐l,3,5,7‐tetraazocane. The nature of azoles of the molecule presumably determines the geometry, stability, sensitivity, density, and detonation performance. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011