Abstract
AbstractGas phase (298.15 K, 1 atm) enthalpies of formation ([DELTA]~f~H~(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 [DELTA]~f~H~(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 [DELTA]~f~H~(g)~ calculations using theoretical approaches, requiring high-level composite methods to obtain reliable [DELTA]~f~H~(g)~.
Highlights
Gas phase (298.15 K, 1 atm) enthalpies of formation (∆f H◦(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)
Nitroborazines have been proposed as potential high energy materials (HEMs) [1] (Figure 1)
Modest general agreement was obtained between our G4MP2 and G4 atomization energy ∆f H◦(g) estimates for 1 to 8 and those previously reported using density functional theory methods and homodesmic reaction ∆f H◦(g) approaches
Summary
Gas phase (298.15 K, 1 atm) enthalpies of formation (∆f H◦(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). We employ the G4MP2 [2] and G4 [3] composite method levels of theory within Gaussian 09 (G09) [4] and apply the atomization energy approach in ref.
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