TY - JOUR
T1 - G2, G3, and Complete Basis Set Calculations of the Thermodynamic Properties of Two Isomers of Diazadiboretidine, cyclo-Bsub2/subNsub2/subHsub4/sub
AU - Tricamo, Amy J.
AU - Knaus, Karen J.
N1 - 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.
PY - 2007/4/1
Y1 - 2007/4/1
N2 - 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 -B 2 N 2 H 4 . 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.
AB - 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 -B 2 N 2 H 4 . 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.
KW - G2 calculations; G3 calculations; Complete basis set calculations; Diazadiboretidine
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/78
UR - http://dx.doi.org/10.1016/j.theochem.2006.12.013
U2 - 10.1016/j.theochem.2006.12.013
DO - 10.1016/j.theochem.2006.12.013
M3 - Article
VL - 807
JO - Journal of Molecular Structure - THEOCHEM
JF - Journal of Molecular Structure - THEOCHEM
ER -