Aminonitrocyclopropanes as Possible High-Energy Materials. Quantum Chemical Calculations

Authors

Joshua M. Halstead, Cleveland State University
Jessica N. Whittaker, Cleveland State University
David W. Ball, Cleveland State UniversityFollow

Document Type

Article

Publication Date

8-2012

Publication Title

Propellants, Explosives, Pyrotechnics

Abstract

The structures, vibrational spectra, and thermodynamic properties of three cyclopropane derivatives with amino and nitro substitutions were evaluated using standard density functional calculations. Calculations of thermodynamic properties show that the energy content per unit mass of these compounds is higher than current high energy materials. The actual density of these substances may be higher than that calculated because of expected intermolecular interactions between adjacent NH₂ and NO₂ groups.

Recommended Citation

Halstead, J. M.; Whittaker, J. N.; Ball, D. W. Aminonitrocyclopropanes as Possible High-Energy Materials. Quantum Chemical Calculations. Propellants, Explosives, Pyrotechnics 2012, 37, 498-501.

DOI

10.1002/prep.201100102

Volume

37

Issue

4