Abstract
The mechanism of addition reaction between the complex (tBuN=)2Mo(PMe3)2 and phenylsilane was studied by density functional theory (B3PW91/6-31G(d, p), Hay–Wadt DZ ECP for Mo atom). All the possible isomers of the resulting reaction product and their relative stability in vacuum and solvents with different polarity were studied. The results obtained show that an alternative mechanism of the reaction, different from that one found in similar systems, may exist. It consists of three steps: oxidative addition of phenylsilane, ligand rearrangement, and PMe3 elimination. Among the intermediates of these elementary reactions, the one with the imido group in the cis-position to the hydride atom is energetically more favorable. The electronic structure of intermediates was analyzed using the NBO and Bader theories, confirming the presence of an agostic bond in some isomers. The IR spectra of two main intermediates are significantly different, which makes it possible, in principle, to distinguish between these isomers experimentally.
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