G2, G3, and Complete Basis Set Calculations of the Thermodynamic Properties of Two Isomers of Diazadiboretidine, cyclo-B2N2H4
Document Type
Article
Publication Date
4-1-2007
Publication Title
Journal of Molecular Structure - THEOCHEM
Abstract
Following a recent study of boron-containing compounds for use as fuels, we follow up here with calculations of the thermodynamic properties of mixed boron–nitrogen compounds; specifically, two isomers of diazadiboretidine, cyclo-B2N2H4. The 1,2-isomer has similar atoms adjacent in the ring, while the 1,3-isomer alternates boron and nitrogen atoms in the ring. Our results indicate that the combustion energies are about 31–38 kJ/g, making these compounds better than many small ringed compounds but still less than methane on a per-gram basis.
Recommended Citation
Tricamo, A. J.; Knaus, K. J.; Ball, D. W. G2, G3, and complete basis set calculations of the thermodynamic properties of two isomers of diazadiboretidine, cyclo-B2N2H4. Journal of Molecular Structure: THEOCHEM 2007, 807, 67-72.
DOI
10.1016/j.theochem.2006.12.013
Volume
807
Issue
1-3
