Abstract
Gas phase (298.15 K, 1 atm) enthalpies of formation were calculated at the Gaussian-4 (G4) level of theory using the atomization energy approach for the proposed high energy materials aminonitroacetylene (284.0 to 285.7 kJ/mol), aminonitromethane (-66.4 to -65.0 kJ/mol), and diaminodinitromethane (-84.0 to -81.6 kJ/mol). The results are in good agreement with prior G2 and G3 level estimates, and should help constrain the actual enthalpies of formation for these potential HEMs.
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Rayne, S., Forest, K. Gas phase enthalpies of formation for aminonitroacetylene, aminonitromethane, and diaminodinitromethane: A Gaussian-4 (G4) theoretical study. Nat Prec (2010). https://doi.org/10.1038/npre.2010.5467.1
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DOI: https://doi.org/10.1038/npre.2010.5467.1