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Tetrakis(nitratoxycarbon)methane (Née CLL‐1) as a Potential Explosive Ingredient: a Theoretical Study
Author(s) -
Buszek Robert J.,
Lindsay C. Michael,
Boatz Jerry A.
Publication year - 2013
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.201200156
Subject(s) - detonation , explosive material , ab initio , methane , detonation velocity , molecule , decomposition , enthalpy , standard enthalpy of formation , chemistry , thermodynamics , computational chemistry , materials science , organic chemistry , physics
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 HCO 3 N model compound as well as barriers to rearrangement upon interaction of two HCO 3 N molecules.