TY - JOUR
T1 - G2, G3, and Complete Basis Set Calculations of the Thermodynamic Properties of Aminoborane, Diaminoborane, and Triaminoborane
AU - Richard, Ryan M.
N1 - Richard, R. M.; Ball, D. W. G2, G3, and complete basis set calculations of the thermodynamic properties of aminoborane, diaminoborane, and triaminoborane. Journal of Molecular Structure: THEOCHEM 2007, 823, 6-15.
PY - 2007/12/1
Y1 - 2007/12/1
N2 - Following our recent studies on cyclic boron compounds potential use as high energy materials, we calculate various properties of aminoborane, diaminoborane, and triaminoborane. Calculated properties include optimized geometries, enthalpies of formation, enthalpies of combustion, proton affinity, and hydride affinity. Of the three molecules studied, aminoborane represents the best candidate for a new high energy material at about 38.6 kJ of energy given off for every 1 g of aminoborane combusted.
AB - Following our recent studies on cyclic boron compounds potential use as high energy materials, we calculate various properties of aminoborane, diaminoborane, and triaminoborane. Calculated properties include optimized geometries, enthalpies of formation, enthalpies of combustion, proton affinity, and hydride affinity. Of the three molecules studied, aminoborane represents the best candidate for a new high energy material at about 38.6 kJ of energy given off for every 1 g of aminoborane combusted.
KW - G2; G3; CBS-QB3; CBS-APNO; Aminoborane; Diaminoborane; Triaminoborane; High energy materials; Thermodynamic properties
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/77
UR - http://dx.doi.org/10.1016/j.theochem.2007.08.015
U2 - 10.1016/j.theochem.2007.08.015
DO - 10.1016/j.theochem.2007.08.015
M3 - Article
VL - 823
JO - Journal of Molecular Structure - THEOCHEM
JF - Journal of Molecular Structure - THEOCHEM
ER -