cis- and trans-2,5,7,9-Tetranitro-2,5,7,9-tetraazabicyclo[4,3,0]nonan-8-one and Some of its Isomers-A DFT Treatise
Open Access
- 24 May 2020
- journal article
- Published by Earthline Publishers in Earthline Journal of Chemical Sciences
- Vol. 4 (2), 77-88
- https://doi.org/10.34198/ejcs.4220.7788
Abstract
Some geometrical isomers of tetranitro-tetraazabicyclonanones (the titled compounds) and some of their constitutional isomers are investigated quantum chemically at the level of B3LYP/6-311++G(d,p). The constitutional isomers differ from the title compounds by the position of the carbonyl group. All the structures are nitramines (actually nitramides of organic sense). The constitutional isomers considered are capable of exhibiting proton tautomerism (keto-enol type). The tautomers have also been subjected to density functional treatment at the same level of calculation. For all the structures various electronic, energetic and spectral data have been collected and discussed.Keywords
This publication has 17 references indexed in Scilit:
- Recent Advances in the Synthesis of High Explosive MaterialsCrystals, 2015
- Design and Synthesis of Hydrolytically Stable N‐Nitrourea ExplosivesPropellants, Explosives, Pyrotechnics, 2015
- Synthesis and Characterization of a Thermally and Hydrolytically Stable Energetic Material based on N‐NitroureaPropellants, Explosives, Pyrotechnics, 2014
- Cyclic Dinitroureas As Self-Remediating Munition ChargesPublished by Defense Technical Information Center (DTIC) ,2009
- Organic Chemistry of ExplosivesPublished by Wiley ,2006
- 2,5,7-Trinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonan-8-oneActa Crystallographica Section E Structure Reports Online, 2004
- Synthesis, Characterization and Thermal Behaviour of 2,4,6,8-Tetranitro-2,4,6,8-Tetraazabicyclo[3.3.1]Nonane-3,7-Dione (TNPDU) and one of its Methylene AnaloguesPropellants, Explosives, Pyrotechnics, 2001
- Synthesis of 2,5,7,9-Tetranitro-2,5,7,9-tetraazabicyclo[4.3.0]nonanonePublished by American Chemical Society (ACS) ,1996
- Nitroureas II. Synthesis of Bicyclic Mono- and Dinitrourea CompoundsPropellants, Explosives, Pyrotechnics, 1996
- Structure of 7-acetyl-2,5,9-trinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonan-8-oneActa Crystallographica Section C Crystal Structure Communications, 1992