Publication: Gas phase enthalpies of formation for potential nitro-substituted borazine high energy materials: A G4MP2 and G4 theoretical study

All || By Area || By Year

Title	Gas phase enthalpies of formation for potential nitro-substituted borazine high energy materials: A G4MP2 and G4 theoretical study
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2011
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	nitro-substituted borazines, high energy materials, enthalpy of formation, Gaussian-4 (G4), G4MP2, theoretical study
Link	http://dx.doi.org/10.1038/npre.2011.5580.1
Abstract	Gas phase (298.15 K, 1 atm) enthalpies of formation (ÎfH(g)) were calculated at the G4MP2 and G4 levels of theory using the atomization energy approach for various nitro-substituted borazines proposed as high energy materials (HEMs). Modest general agreement was obtained between the G4MP2/G4 atomization energy ÎfH(g) estimates and those previously reported using density functional theory methods and homodesmic reaction approaches, with deviations ranging between +9.7 to -56.5 kJ/mol. The results should help constrain the actual enthalpies of formation for these potential HEMs, and suggest the nitroborazines are a particularly challenging case for ÎfH(g) calculations using theoretical approaches, requiring high-level composite methods to obtain reliable ÎfH(g).