Structures and stability of mixed group 13−14−15 element hydrides
PBEH6 (E = C, Si, Ge), their oligomers, and complexes with Lewis acids and Lewis
base are computationally studied at the B3LYP-D3/def2-TZVP level of theory.
Unsubstituted chain hydrides are unstable and are expected to form cyclic oligomers.
Cyclization can be prevented by the donor−acceptor complex formation. For
complexes of chain hydrides with Lewis acid in many cases additional reactivity
beyond the donor−acceptor complex formation is observed: cyclization and
migration of terminal group from the group 13 Lewis acid to the boron or group
14 terminal atoms of the hydride. The most promising compounds for the
experimental studies have been identified. Joint stabilization by both W(CO)5 and trimethylamine provides a synergetic effect,
allowing stabilization of 13−14−15 chain compounds.