Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10372766 | Journal of Hazardous Materials | 2011 | 7 Pages |
Abstract
Gas-phase enthalpies of formation (ÎHf(g)°) have been determined for 40 nitrogen-containing compounds at 298 K. Three ab initio composite methods have been compared in their abilities to quantitatively determine ÎHf(g)°; the G3, G3(MP2), and correlation consistent Composite Approach (ccCA) methodologies. The ccCA method resulted in a mean absolute deviation (MAD) of 1.1 kcal molâ1 when compared to available experimental values. The comparable G3(MP2) method resulted in a MAD of 1.8 kcal molâ1, while the G3 method resulted in a MAD of 1.2 kcal molâ1. As a result of their comparable accuracies, the ccCA and G3 methods have been utilized to predict the ÎHf(g)° of five energetic but highly endothermic tetrazine-containing compounds with potential applications as insensitive high explosives.
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Authors
Kameron R. Jorgensen, Gbenga A. Oyedepo, Angela K. Wilson,