Title

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.

DOI

10.1016/j.theochem.2003.10.026

Volume

668

Issue

2-3