Publication: Gas phase enthalpies of formation for aminonitroacetylene, aminonitromethane, and diaminodinitromethane: A Gaussian-4 (G4) theoretical study

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Title	Gas phase enthalpies of formation for aminonitroacetylene, aminonitromethane, and diaminodinitromethane: A Gaussian-4 (G4) theoretical study
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2010
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	aminonitroacetylene, aminonitromethane, diaminodinitromethane, high energy materials, enthalpy of formation, Gaussian-4 (G4), theoretical study
Link	http://dx.doi.org/10.1038/npre.2010.5467.1
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.