The Relative Energies of Cyclopropanone, Cyclopropanedione, and Cyclopropanetrione. Hartree–Fock, Density-Functional, G2, and CBS Calculations
Document Type
Article
Publication Date
1-2004
Publication Title
Journal of Molecular Structure - THEOCHEM
Abstract
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.
Recommended Citation
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.
DOI
10.1016/j.theochem.2003.10.026
Volume
668
Issue
2-3
