Calculated structure, heat of formation and decomposition energetics of 1,3-dinitro-1,3-diazacyclobutane
- 15 March 1994
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (6) , 4706-4707
- https://doi.org/10.1063/1.466257
Abstract
Using HF/6‐31G* optimized geometries, the heat of formation of 1,3‐dinitro‐1,3‐diazacyclobutane and the energetics of two possible composition reactions were computed by a nonlocal density functional procedure (deMon). ΔHf° and 25 °C is 351 cal/g; the N–NO2 dissociation energy is 36.6 kcal/mole, and the activation barrier for symmetrical ring fragmentation is 44.2 kcal/mole.Keywords
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