Nitroborazines as potential high energy materials: density functional theoretical calculations.
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.
Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland, OH 44115, USA.
Jay D
JD
Janning
David W
DW
Ball
D001896:Boron Compounds / Q000737:chemistry*; D007554:Isotopes / Q000737:chemistry; D008420:Manufactured Materials; D009584:Nitrogen / Q000737:chemistry*; D055585:Physical Phenomena; D013816:Thermodynamics; D014732:Vibration
D001896:Boron Compounds; D007554:Isotopes; C522695:borazine; D009584:Nitrogen