TY - JOUR
T1 - G2, G3, and Complete Basis Set Calculations of the Thermodynamic Properties of Boron-Containing Rings: cyclo-CHsub2/subBHNH, 1,2-, and 1,3-cyclo-Csub2/subHsub4/subBHNH
AU - Richard, Ryan M.
N1 - Richard, R. M.; Ball, D. W. G2, G3, and complete basis set calculations of the thermodynamic properties of boron-containing rings: cyclo-CH2BHNH, 1,2-, and 1,3-cyclo-C2H4BHNH. Journal of Molecular Structure: THEOCHEM 2006, 776, 89-96.
PY - 2006/11/20
Y1 - 2006/11/20
N2 - Following several recent studies of small nitrogen-containing ring compounds for use as fuels, we follow up with calculations of the thermodynamic properties of mixed carbon–boron–nitrogen compounds; specifically, cyclo -CH 2 BHNH and two isomers of cyclo -C 2 H 4 BHNH. The 1,2-isomer of cyclo -C 2 H 4 BHNH has the heteroatoms adjacent in the ring, while the 1,3-isomer alternates the boron and nitrogen atoms with carbon atoms in the ring. Our results indicate that the combustion energies are about 41–45 kJ/g, making these compounds among the highest energy density substances we have studied.
AB - Following several recent studies of small nitrogen-containing ring compounds for use as fuels, we follow up with calculations of the thermodynamic properties of mixed carbon–boron–nitrogen compounds; specifically, cyclo -CH 2 BHNH and two isomers of cyclo -C 2 H 4 BHNH. The 1,2-isomer of cyclo -C 2 H 4 BHNH has the heteroatoms adjacent in the ring, while the 1,3-isomer alternates the boron and nitrogen atoms with carbon atoms in the ring. Our results indicate that the combustion energies are about 41–45 kJ/g, making these compounds among the highest energy density substances we have studied.
KW - G2 calculations; G3 calculations; Complete basis set calculations; Carbon–boron–nitrogen compounds
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/65
UR - http://dx.doi.org/10.1016/j.theochem.2006.08.036
U2 - 10.1016/j.theochem.2006.08.036
DO - 10.1016/j.theochem.2006.08.036
M3 - Article
VL - 776
JO - Journal of Molecular Structure - THEOCHEM
JF - Journal of Molecular Structure - THEOCHEM
ER -