1. Nitroborazines as potential high energy materials: density functional theoretical calculations
- Author
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Jay D. Janning and David W. Ball
- Subjects
Boron Compounds ,Manufactured Materials ,Nitrogen ,chemistry.chemical_element ,Thermodynamics ,Ring (chemistry) ,Combustion ,Vibration ,Catalysis ,Spectral line ,Physical Phenomena ,Inorganic Chemistry ,chemistry.chemical_compound ,Isotopes ,Computational chemistry ,Borazine ,Molecule ,Physical and Theoretical Chemistry ,Boron ,Chemistry ,Organic Chemistry ,Standard enthalpy of formation ,Computer Science Applications ,Computational Theory and Mathematics ,Heat of combustion - Abstract
As part of a search for new high energy density materials, we used density functional theoretical calculations to determine the thermochemical properties of various nitro-substituted borazine molecules. Optimized geometries, vibrational frequencies and spectra, and enthalpies of formation and combustion were determined for nitroborazine, dinitroborazine, trinitroborazine, and methyltrinitroborazine with substituents on either the boron atoms or the nitrogen atoms of the parent borazine ring. Our results indicate that the specific enthalpy of combustion ranged from 4 to 11 kJ g(-1), with increasing substitution of nitro groups lowering the energy of combustion per unit mass.
- Published
- 2009
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