Abstract
Abstract Fluxional behavior of group 6 and 7 metal borane complexes was investigated with use of density functional theory (DFT). Site exchange of BH hydrogen atoms of the borane ligand BH3·L or B2H4·2PMe3 proceeds via a transition state in which the borane ligand interacts with metal with a bidentate fashion. Calculated values of the activation energy were in good agreement with experimentally observed barriers.
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