Density Functional Theory Calculations on Nitrated Boroxines as Possible High Energy-Density Materials

Lisa M. Ina, David W. Ball


Density functional theory calculations were performed on a series of nitroboroxine molecules (cyclo-[BO]3-[NO2]xH3-x, x = 1 – 3) to determine their thermodynamic properties and assess them as potential high energy materials.  Minimum-energy geometries of four boroxine molecules were determined, along with their normal modes of vibration.  Analysis of the energies of the molecules and their possible decomposition and combustion products suggests an energy contact comparable to that of TNT.


Nitroboroxines; density functional theoretical calculations; high energy density materials

Full Text:




  • There are currently no refbacks.

Copyright (c) 2017 Lisa M. Ina, David W. Ball

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.



Visit The Ohio Academy of Science's webpage

Visit our Knowledge Bank site for articles published from 1900 through 2013.

The Ohio Journal of Science is published by The Ohio State University Libraries in partnership with The Ohio Academy of Science.

If you encounter problems with the site or have comments to offer, including any access difficulty due to incompatibility with adaptive technology, please contact

ISSN: 2471-9390 (Online); 0030-0950 (Print)