Tetrakis(nitratoxycarbon)methane (Née CLL‐1) as a Potential Explosive Ingredient: a Theoretical Study
Abstract
Ab initio electronic structure calculations at the MP2/cc‐pVTZ level predict the vibrational stability of the theoretical molecule tetrakis(nitratoxycarbon)methane, designated CLL‐1. The gas phase enthalpy of formation, predicted to be +1029.3 kJ mol−1 using the G3(MP2) method, and the estimated density of 1.87 g cm−3 are used to predict the explosive performance properties using the equilibrium thermochemical code CHEETAH. The predicted detonation velocity (8.61 km s−1) and pressure (33.1 GPa) are similar to those of RDX, but with a significantly higher detonation temperature (6740 K). Finally, the stability of this theoretical molecule is investigated by calculating the lowest energy unimolecular decomposition pathways of the HCO3N model compound as well as barriers to rearrangement upon interaction of two HCO3N molecules.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 09, 2013
- Source ID
- 10.1002/prep.201200156
Entities
People
- C. Michael Lindsay
- Jerry A. Boatz
- Robert J. Buszek
Organizations
- Air Force Office of Scientific Research
- National Research Council