G2, G3, and Complete Basis Set Calculations of the Thermodynamic Properties of Boron-Containing Rings: cyclo-CH₂BHNH, 1,2-, and 1,3-cyclo-C₂H₄BHNH

Authors

Ryan M. Richard, Cleveland State University
David W. Ball, Cleveland State UniversityFollow

Document Type

Article

Publication Date

11-20-2006

Publication Title

Journal of Molecular Structure - THEOCHEM

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.

Recommended Citation

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.

DOI

10.1016/j.theochem.2006.08.036

Volume

776

Issue

1-3