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heptanitrocubaneChemical substance
hydrogenChemical substance
cubaneChemical substance
octanitrocubaneChemical substance
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 sp...
The IR spectrum, crystal structure, electronic structure, thermodynamic properties, heat of formatio...
We designed four bicyclic nitramines and three cage nitramines by incorporating −N(NO<sub>2</sub>)–...
Recebido em 23/05/2013; aceito em 21/08/2013; publicado na web em 30/09/2013 Density functional theo...
Recent studies have suggested that octanitrocubane and heptanitrocubane may be two of the most power...
Recent studies have suggested that octanitrocubane and heptanitrocubane are two of the most powerful...
Density-functional-theory calculations, at the B3LYP level with the 6-31 G basis set, have been perf...
Cubane features one of the highest densities of covalent bonds among all known compounds. Kineticall...
Four nitro-containing energetic compounds, cocrystal of AT·DNBA (<b>1</b>), salt of MA·DNSA (<b>2</b...
All-nitrogen materials, as a unique branch of energetic materials, have gained huge attentions, of w...
Computational studies on tetranitro derivatives of [2,2]paracyclophane are carried out at B3LYP/6-31...
As part of a series of studies on new potential green high energy materials, we have calculated the ...
As part of a search for new high energy density materials, we used density functional theoretical ca...
Density functional calculations were performed on a series of nitro-substituted spiropentane molecul...
A series of cyclic energetic derivatives based on nitroguanidine and 1,1-diamino-2,2-dinitroethene w...
Density functional theory calculations were performed on a series of nitroboroxine molecules (cyclo-...
The IR spectrum, crystal structure, electronic structure, thermodynamic properties, heat of formatio...
We designed four bicyclic nitramines and three cage nitramines by incorporating −N(NO<sub>2</sub>)–...
Recebido em 23/05/2013; aceito em 21/08/2013; publicado na web em 30/09/2013 Density functional theo...
Recent studies have suggested that octanitrocubane and heptanitrocubane may be two of the most power...
Recent studies have suggested that octanitrocubane and heptanitrocubane are two of the most powerful...
Density-functional-theory calculations, at the B3LYP level with the 6-31 G basis set, have been perf...
Cubane features one of the highest densities of covalent bonds among all known compounds. Kineticall...
Four nitro-containing energetic compounds, cocrystal of AT·DNBA (<b>1</b>), salt of MA·DNSA (<b>2</b...
All-nitrogen materials, as a unique branch of energetic materials, have gained huge attentions, of w...
Computational studies on tetranitro derivatives of [2,2]paracyclophane are carried out at B3LYP/6-31...
As part of a series of studies on new potential green high energy materials, we have calculated the ...
As part of a search for new high energy density materials, we used density functional theoretical ca...
Density functional calculations were performed on a series of nitro-substituted spiropentane molecul...
A series of cyclic energetic derivatives based on nitroguanidine and 1,1-diamino-2,2-dinitroethene w...
Density functional theory calculations were performed on a series of nitroboroxine molecules (cyclo-...
The IR spectrum, crystal structure, electronic structure, thermodynamic properties, heat of formatio...
We designed four bicyclic nitramines and three cage nitramines by incorporating −N(NO<sub>2</sub>)–...
Recebido em 23/05/2013; aceito em 21/08/2013; publicado na web em 30/09/2013 Density functional theo...
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