title: Density functional calculations on the thermodynamic properties of a series of nitrosocubanes having the formula C8H8-x(NO)x)x=1-8.
abstract: Recent studies have suggested that octanitrocubane and heptanitrocubane may be two of the most powerful non-nuclear high-energy materials currently known. Progressive substitution of the hydrogen atoms on cubane for nitroso groups is expected to also produce a new potential high-energy material, which should have thermodynamic properties similar to nitrocubane. In this study we predict optimized structures, vibrational frequencies, enthalpies of formation, and specific enthalpies of combustion for a series of nitrosocubanes ranging from mononitrosocubane to octanitrosocubane. Our results indicate, on the basis of the specific enthalpies of combustion alone, that mononitrosocubane should make the best new high-energy material; however, we speculate that the velocity of detonation of octa- and heptanitrosocubane will make them better high-energy materials.
authors.affiliation: Department of Chemistry, Cleveland State University, Cleveland, OH 44115, USA.
authors.forename: Ryan M
authors.initials: RM
authors.lastname: Richard
authors.forename: David W
authors.initials: DW
authors.lastname: Ball
mesh_terms: D001952:Bridged-Ring Compounds / Q000737:chemistry*; D004736:Energy-Generating Resources; D053834:Explosive Agents; D008958:Models, Molecular; D015394:Molecular Structure; D009603:Nitroso Compounds / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D001952:Bridged-Ring Compounds; D053834:Explosive Agents; D009603:Nitroso Compounds