Dinitro Derivatives of 3,6,7,8-tetraazatricyclo[11,5. 11,5.12,4. 12,4]octa-1,4-diene – A DFT Treatment
- 25 February 2020
- journal article
- Published by Earthline Publishers in Earthline Journal of Chemical Sciences
Abstract
Nitramines constitute an important class of explosive materials. In the present study three isomeric dinitro derivatives (nitramines) of the title structure have been investigated quantum chemically within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Certain energies, quantum chemical and spectral properties of these three isomeric dinitro derivatives of the parent tetraazatricyclo structure have been obtained and discussed.Keywords
This publication has 24 references indexed in Scilit:
- Nitramine Derivatives of NTO - A DFT StudyEarthline Journal of Chemical Sciences, 2019
- High-Energy Nitramine Explosives: A Design Strategy from Linear to Cyclic to Caged MoleculesACS Omega, 2018
- Safe Synthesis of Alkylhydroxy and Alkylamino NitraminesMolecules, 2016
- Simultaneous selective extraction of nitramine explosives using molecularly imprinted polymer hollow spheres from post blast samplesNew Journal of Chemistry, 2016
- Nitrogen analogs of TEX – A computational studyDefence Technology, 2014
- Study of nano-nitramine explosives: preparation, sensitivity and applicationDefence Technology, 2014
- Contemplation on spark sensitivity of certain nitramine type explosivesJournal of Hazardous Materials, 2009
- Alkaline Hydrolysis of the Cyclic Nitramine Explosives RDX, HMX, and CL-20: New Insights into Degradation Pathways Obtained by the Observation of Novel IntermediatesEnvironmental Science & Technology, 2003
- Sensitivity and performance properties of tex explosivesJournal of Energetic Materials, 2002
- Thermal decomposition of nitramines: dimethylnitramine, diisopropylnitramine, and N-nitropiperidineThe Journal of Physical Chemistry, 1992