A Computational Study on Fluxional Behavior of Group 6 and 7 Transition-metal Complexes of Borane–Lewis Base Adducts

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 BH 3 ·L or B 2 H 4 ·2PMe 3 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.