A G4/W1BD theoretical study into the gas phase enthalpies of formation for potential high energy materials

Abstract

Enthalpies of formation (Δ f H (g) ) at 298.15 K and 0 K were calculated for various potential high energy materials (HEMs) using the high-level Gaussian-4 (G4) and W1BD methods with the atomization approach. Where prior high level estimates are available in the literature, the Δ f H (g) presented herein are in good agreement. The results presented herein represent the highest level calculations performed to date on this suite of HEMs. These G4/W1BD enthalpies of formation should provide utility among the research community as a benchmark set of values against which to assess future experimental and/or theoretical data.

An ab Initio Study of High‐Energetic Trioxatriazinane Derivatives: Conformational Analysis, Nitrogen Inversion, Heats of Formation, Dissociation Reaction, and Dimerization

“…[41] considered 4 a potential high energy density material and calculated 4 and 6 using G2, G3 and CBS methods; they studied the cis/trans isomerism of the R groups and the enthalpies of formation that are around 350 kJ • mol À 1 for 4 and 320 kJ • mol À 1 for 6. The cis/trans isomerism of compound 6 was studied again by Rayne and Forest; [42] they reported at G4 for ΔH f °(g), 298 K = 311.5 (trans) and 319.6 kJ • mol À 1 (cis). Minima structures for the cis and trans 4-6 have been located being the 4-cis more stable than 4-trans by 2.1 kJ • mol À 1 , while the trans conformation is more stable in 5 and 6 by 8.2 and 9.1 kJ • mol À 1 , respectively.…”