Journal of Molecular Structure: THEOCHEM
As part of a continuing study of new potential high energy materials, here we present results of calculations on cyclopropane molecules with three or more nitro groups. DFT calculations suggest that all molecules can exist as minimum-energy stationary states. Energy calculations indicate that some nitrocyclopropanes have a specific enthalpy of decomposition in excess of 8kJg−1, suggesting that they be explored as new potential high energy materials.
Lawong, A. K.; Ball, D. W. Highly nitrated cyclopropanes as new high energy materials: DFT calculations on the properties of C3H6−n(NO2)n (n = 3–6). Journal of Molecular Structure: THEOCHEM 2009, 916, 33-36.
NOTICE: this is the author’s version of a work that was accepted for publication in Journal of Molecular Structure: THEOCHEM. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Structure: THEOCHEM, 916, 1-3, 12-30-2009; 10.1007/s11661-004-0269-3