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[摘要]：Transmetalation reactions from Cr (0) Fischer carbene complexes to late-transition-metal complexes (Pd (0), Cu (I), and Rh (I)) were studied computationally by d. functional theory. The computational data were compared with the available exptl. data. The different reaction pathways involving the different metal atoms were compared with each other in terms of their activation barriers and reaction energies. Although the reaction profiles for the transmetalation reactions to Pd and Cu are quite similar, the computed energy values indicate that the process involving Pd as catalyst is more favorable than that involving Cu. In contrast to these transformations, which occur via triangular heterobimetallic species, the transmetalation reaction to Rh leads to a new heterobimetallic species in which a carbonyl ligand is also transferred from the Fischer carbene to the Rh catalyst. Also, the structure and bonding situation of the so far elusive heterobimetallic complexes are briefly discussed. |
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