Title

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

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.

DOI

10.1016/j.theochem.2006.08.036

Volume

776

Issue

1-3