Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling
| dc.contributor.author | Tsyshevsky, Roman V. | |
| dc.contributor.author | Kuklja, Maija M. | |
| dc.date.accessioned | 2024-01-30T17:00:00Z | |
| dc.date.available | 2024-01-30T17:00:00Z | |
| dc.date.issued | 2013-07-18 | |
| dc.description.abstract | Decomposition mechanisms, activation barriers, Arrhenius parameters, and reaction kinetics of the novel explosive compounds, 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (BNFF-1), and 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (ANFF-1) were explored by means of density functional theory with a range of functionals combined with variational transition state theory. BNFF-1 and ANFF-1 were recently suggested to be good candidates for insensitive high energy density materials. Our modeling reveals that the decomposition initiation in both BNFF-1 and ANFF-1 molecules is triggered by ring cleavage reactions while the further process is defined by a competition between two major pathways, the fast C-NO2 homolysis and slow nitro-nitrite isomerization releasing NO. We discuss insights on design of new energetic materials with targeted properties gained from our modeling. | |
| dc.description.uri | https://doi.org/10.3390/molecules18078500 | |
| dc.identifier | https://doi.org/10.13016/dspace/5hwq-x4pn | |
| dc.identifier.citation | Tsyshevsky, R.V.; Kuklja, M.M. Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling. Molecules 2013, 18, 8500-8517. | |
| dc.identifier.uri | http://hdl.handle.net/1903/31611 | |
| dc.language.iso | en_US | |
| dc.publisher | MDPI | |
| dc.relation.isAvailableAt | A. James Clark School of Engineering | en_us |
| dc.relation.isAvailableAt | Materials Science & Engineering | en_us |
| dc.relation.isAvailableAt | Digital Repository at the University of Maryland | en_us |
| dc.relation.isAvailableAt | University of Maryland (College Park, MD) | en_us |
| dc.subject | molecular materials | |
| dc.subject | high explosives | |
| dc.subject | LLM-175 | |
| dc.subject | LLM-172 | |
| dc.subject | heterocycles | |
| dc.subject | activation barrier and transition state | |
| dc.subject | density functional theory | |
| dc.title | Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling | |
| dc.type | Article | |
| local.equitableAccessSubmission | No |