Article
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
Document Type
Article
Publication Date
12-30-2009
Disciplines
Abstract
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.
DOI
10.1016/j.theochem.2009.09.001
Version
Postprint
Publisher's Statement
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
Citation Information
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.