TY - JOUR
T1 - The Relative Energies of Cyclopropanone, Cyclopropanedione, and Cyclopropanetrione. Hartree–Fock, Density-Functional, G2, and CBS Calculations
AU - Corkran, Greg
N1 - Corkran, G.; Ball, D. W. The relative energies of cyclopropanone, cyclopropanedione, and cyclopropanetrione. Hartree–Fock, density-functional, G2, and CBS calculations. Journal of Molecular Structure: THEOCHEM 2004, 668, 171-178.
PY - 2004/1/1
Y1 - 2004/1/1
N2 - As part of a series of investigations into unusual molecules of potential application to high-energy materials, we performed a series of calculations to determine the optimized structures, vibrational frequencies, and fundamental thermodynamic properties of three ketones based on the cyclopropane structure. Contrary to expectations, the calculated enthalpies of formation decreased with increasing ketone content. We conclude that the effects of π bond conjugation overcome the effects of increased strain energy.
AB - As part of a series of investigations into unusual molecules of potential application to high-energy materials, we performed a series of calculations to determine the optimized structures, vibrational frequencies, and fundamental thermodynamic properties of three ketones based on the cyclopropane structure. Contrary to expectations, the calculated enthalpies of formation decreased with increasing ketone content. We conclude that the effects of π bond conjugation overcome the effects of increased strain energy.
KW - Cyclopropanone; Cyclopropanedione; Cyclopropanetrione; Hartree–Fock calculations; G2 method; Complete basis set methods; Density functional theory methods
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/72
UR - http://dx.doi.org/10.1016/j.theochem.2003.10.026
U2 - 10.1016/j.theochem.2003.10.026
DO - 10.1016/j.theochem.2003.10.026
M3 - Article
VL - 668
JO - Journal of Molecular Structure - THEOCHEM
JF - Journal of Molecular Structure - THEOCHEM
ER -