Title

Nitroborazines as Potential High Energy Materials: Density Functional Theoretical Calculations

Document Type

Article

Publication Date

5-1-2010

Publication Title

Journal of Molecular Modeling

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.

DOI

10.1007/s00894-009-0586-y

Volume

16

Issue

5