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Theoretical Investigation of Pyridine Derivatives as High Energy Materials.
- Source :
-
Journal of Energetic Materials . Jul-Sep2014, Vol. 32 Issue 3, p172-183. 12p. - Publication Year :
- 2014
-
Abstract
- In this work, properties of polynitro-bridged pyridine derivatives were systemically studied at the B3LYP/6-31G(d) level. Gas-phase heats of formation (HOFs) for the designed compounds were calculated using isodesmic reactions, and their solid-phase HOFs were estimated using the Politzer approach. All designed compounds possess large solid-phase HOFs, larger than 700 kJ/mol. Based on the predicted crystal densities, solid-phase HOFs, and chemical energies, detonation properties were evaluated by means of Kamlet-Jacobs empirical equations. The results show that detonation velocities and pressures of all of the designed compounds are above 9.30 km/s and 40.00 GPa, respectively. In addition, bond dissociation energy (BDE) was employed to investigate their thermal stability. Considering solid-phase HOFs, detonation performance, and thermal stability, most of the designed compounds meet the requirements of high energy density materials (HEDMs). [ABSTRACT FROM PUBLISHER]
Details
- Language :
- English
- ISSN :
- 07370652
- Volume :
- 32
- Issue :
- 3
- Database :
- Academic Search Index
- Journal :
- Journal of Energetic Materials
- Publication Type :
- Academic Journal
- Accession number :
- 92525818
- Full Text :
- https://doi.org/10.1080/07370652.2013.808720