A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs

1‐Hydrosilatrane: A Locomotive for Efficient Ketone Reductions

“…The increased solubility of 1 in the presence of an activator and the inherent need of an activator for a reduction to occur enable us to propose a mechanism (Figure ). The Lewis base activator coordinates with the silicon, breaking the dative bond between silicon and nitrogen, maintaining the silicon as pentacoordinate . The silicon then forms a hexacoordinate complex with the carbonyl‐oxygen atom, at which point the hydride is transferred to the electrophilic carbon center to reform the pentacoordinate silicon.…”

Theoretical study of the geometrical, energetic and NMR properties of atranes

“…Two of the compounds studied by Gordon et al correspond to our compounds 13 and 32. In a subsequent paper, they reported the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs [21].…”

1-Isothiocyanatosilatrane derived from trisisopropanolamine: Synthesis, characterization, reactivity and theoretical studies

“…Additionally, computational study of 3 is reported as recent progress in computational chemistry of silatranes have shown that important chemical and physical properties involved in reactions can be predicted from various computational techniques [2,12].…”