Open AccessDensity Functional Theory Calculations on Nitrated Boroxines as Possible High Energy-Density Materials
Author(s) -
Lisa M. Ina,
David W. Ball
Publication year - 2017
Publication title -
the ohio journal of science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.124
H-Index - 17
eISSN - 2471-9390
pISSN - 0030-0950
DOI - 10.18061/ojs.v117i2.5298
Subject(s) - density functional theory , molecule , decomposition , computational chemistry , series (stratigraphy) , energy (signal processing) , chemistry , materials science , thermodynamics , physics , organic chemistry , quantum mechanics , paleontology , biology
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.