Abstract:
The synthetic methodology, structure characteristics and catalytic application
of Fischer- and N-heterocyclic carbene (NHCs) complexes of the group VII
transition metals were investigated. By using density function theory
calculations, the structural and electronic parameters could be elucidated and
the fundamental bonding interactions between the carbene ligands and
transition metals defined. The bonding definition provided a platform for the
comparison of different carbene-metal bonding interactions, an area of
research that has been historically misunderstood. Finally, application
prospects for both the Fischer- and N-heterocyclic carbene complexes were
explored. Both dimetallic Fischer carbene complexes and NHCs containing
the cymantrenyl moiety illustrated possible catalytic activity in the dimerization
of thiols. Using DFT calculations, the plausible mechanism and energy cycle
for the catalytic activity were postulated.
