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23 The Gibbs free energy of INT-B3 is higher than that of TS-B1

as shown in Fig. 2C. As this reversal may seem contradictory,

electronic energy of INT-B3 is lower than that of TS-B1 on

potential energy surface. IRC calculations also conrmed

that TS-B1 connects to INT-B3.

24 DFT calculations by Maiti et al. have suggested that the

transfer of silyl groups onto palladium atoms proceeds via

oxidative addition of SiSi bond. A. Maji, S. Guin, S. Feng,

A. Dahiya, V. Singh, P. Liu and D. Maiti, Angew. Chem., Int.

Ed., 2017, 56, 14903–14907.

© 2022 The Author(s). Published by the Royal Society of Chemistry

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