A self-consistent set of thermochemical parameters for
about 100 molecules in the Si−B−H−Cl system is
obtained using a combination of ab initio electronic structure
calculations and empirical corrections (the BAC-MP4 method). The species include stable and radical species as well
as a few transition states. Trends in
calculated heats of formation, bond dissociation enthalpies, and heats
of reaction for various molecular
decomposition channels are discussed. Silylboranes are most likely
to decompose via the elimination of H2,
HCl, or silylenes. The presence of the B atom reduces the energy
required for the 1,1 elimination of H2 from
the Si atom, relative to the analogous reaction in
disilane.