The mechanism for the reversible  intramolecular ortho metalation ofOs3(CO)10(dppm) is currently being elucidated using quantum mechanics(B3LYP flavor of Density Functional Theory) with specific interest inthe kinetics of the reverse process (C-H bond forming) in which aninverse kinetic isotope effect was observed. This inverse KIE isthought to be derived from the initial pre-equilibrium. This hypothesisis consistent with the preliminary findings where it seems apparentthat the initial (fast) steps in the mechanism involve the C-H bondformation as well as formation of putative aryl (pi) complex and therate determining step is in fact ligand rearrangement. Additional workis ongoing.

Mechanistic investigations of reversible intramolecular ortho metalation in Os3(CO)10(dppm)

239th National Meeting (2010)

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