title: Highly energetic nitrogen species: reliable energetics via the correlation consistent Composite Approach (ccCA).
abstract: Gas-phase enthalpies of formation (ΔH(f(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 ΔH(f(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 mol(-1) when compared to available experimental values. The comparable G3(MP2) method resulted in a MAD of 1.8 kcal mol(-1), while the G3 method resulted in a MAD of 1.2 kcal mol(-1). As a result of their comparable accuracies, the ccCA and G3 methods have been utilized to predict the ΔH(f(g))° of five energetic but highly endothermic tetrazine-containing compounds with potential applications as insensitive high explosives.
authors.affiliation: Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, TX 76203-5070, USA.
authors.forename: Kameron R
authors.initials: KR
authors.lastname: Jorgensen
authors.forename: Gbenga A
authors.initials: GA
authors.lastname: Oyedepo
authors.forename: Angela K
authors.initials: AK
authors.lastname: Wilson
mesh_terms: D009584:Nitrogen / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D009584:Nitrogen