Abstract:Selective synthetic modifications on diamondoids (well‐defined molecular nano‐diamonds) are difficult. Group IV organometallic complexes are promising systems for CH bond activation. We study the CH bond activation of the hard‐to‐activate CH2 positions of the adamantyl group (the smallest diamondoid) using density functional theory. As a platform for activation, we tether the adamantyl group to the cyclopentadienyl in a substituted bis‐cyclopentadienyl group IV metal diphenyl complex. The mechanism proposed … Show more
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