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Article
G2, G3, and Complete Basis Set Calculations of the Thermodynamic Properties of Boron-Containing Rings: cyclo-CH2BHNH, 1,2-, and 1,3-cyclo-C2H4BHNH
Journal of Molecular Structure - THEOCHEM
  • Ryan M. Richard, Cleveland State University
  • David W. Ball, Cleveland State University
Document Type
Article
Publication Date
11-20-2006
Disciplines
Abstract

Following several recent studies of small nitrogen-containing ring compounds for use as fuels, we follow up with calculations of the thermodynamic properties of mixed carbon–boron–nitrogen compounds; specifically, cyclo-CH2BHNH and two isomers of cyclo-C2H4BHNH. The 1,2-isomer of cyclo-C2H4BHNH has the heteroatoms adjacent in the ring, while the 1,3-isomer alternates the boron and nitrogen atoms with carbon atoms in the ring. Our results indicate that the combustion energies are about 41–45 kJ/g, making these compounds among the highest energy density substances we have studied.

DOI
10.1016/j.theochem.2006.08.036
Citation Information
Richard, R. M.; Ball, D. W. G2, G3, and complete basis set calculations of the thermodynamic properties of boron-containing rings: cyclo-CH2BHNH, 1,2-, and 1,3-cyclo-C2H4BHNH. Journal of Molecular Structure: THEOCHEM 2006, 776, 89-96.