Quantum chemical studies on the aminopolynitropyrazoles
Ravi, P; Gore, GM; Tewari, SP; Sikder, AK
HERO ID
1506970
Reference Type
Journal Article
Year
2011
Language
English
PMID
| HERO ID | 1506970 |
|---|---|
| In Press | No |
| Year | 2011 |
| Title | Quantum chemical studies on the aminopolynitropyrazoles |
| Authors | Ravi, P; Gore, GM; Tewari, SP; Sikder, AK |
| Journal | Journal of Molecular Modeling |
| Volume | 17 |
| Issue | 10 |
| Page Numbers | 2475-2484 |
| 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. |
| Doi | 10.1007/s00894-010-0928-9 |
| Pmid | 21193942 |
| Wosid | WOS:000295940700005 |
| Is Certified Translation | No |
| Dupe Override | No |
| Comments | Scopus URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-80255126312&doi=10.1007%2fs00894-010-0928-9&partnerID=40&md5=73bc8d2f2160c22a4f866c4515ab4c81 |
| Is Public | Yes |
| Language Text | English |
| Keyword | Density functional theory; Detonation velocity and pressure; Electron density; Heat of formation; Intramolecular interaction |