Abstract
The ab initio structures and thermodynamic properties of 1,6-dicarba-closo-hexaborane (1,6-C2B4H6) and its isomers support the possibility that at very high combustion temperatures, rearrangement into a higher energy, but more reactive, isomer with an exo-[BH2] group may precede the actual oxidation process.
References
1.
10.1070/MC1994v004n01ABEH000327_bib1_1
Grimes
Carboranes,
1970
2.
10.1070/MC1994v004n01ABEH000327_bib1_2
Muetterties
Boron Hydride Chemistry,
1975
3.
Advances in Boron and the Boranes (Molecular Structure and Energetics), ed. J. F. Liebman, VCH Publishers, New York, 1988. The combustion of boron hydrides is reviewed by S. H. Bauer, pp. 410–413
4.
10.1070/MC1994v004n01ABEH000327_bib1_4
Gelfand
Combustion of Boron-based Solid Propellants and Solid Fuels,
1993
5.
10.1070/MC1994v004n01ABEH000327_bib2_1
Bespalov
Dokl. Akad. NaukSSSR,
1991
6.
V. G. Slutsky and S. A. Tsyganov, Zh. Fiz. Khim. (Russ. J. Phys. Chem.), 1993, in press.
7.
10.1070/MC1994v004n01ABEH000327_bib3
Galchenko
Zh. Fiz. Khim.,
1985
8.
McKee M.L.
Journal of the American Chemical Society,
1988
9.
GAUSSIAN 92: M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomberts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzales, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart and J. A. Pople, GAUSSIAN Inc., Pittsburgh PA, 1992.
10.
10.1070/MC1994v004n01ABEH000327_bib6
Hehre
Ab initio Molecular Orbital Theory,
1986
11.
Oran E.S., Young T.R., Boris J.P., Cohen A.
Combustion and Flame,
1982