Abstract
The mechanism of the boron−zinc exchange reaction has been studied by applying density functional calculations at the B3PW91 level of theory. It was found that the exchange reaction proceeds with a low activation barrier, involving two intermediates with unusual bonding structures. The metal−carbon bonding in these intermediates ensures a highly stereoselective exchange process, which can be employed in asymmetric organometallic synthesis. On the basis of the theoretical results we predict that organogallium and organoindium compounds can also be generated by alkyl exchange reactions from organoboranes.
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