Analysis of the calculations focused on the effects of various
ancillary Cp0 ligands, ligand substituents and bridging units. Large
aromatic Cp0 ligands and electron donating substituents decrease,
while a bridge increase, the relative energy of the transition state
for b-hydrogen transfer to metal. Furthermore, large aromatic Cp0
ligands and electron donating substituents complicate the formation
of the ethene p-complex for b-hydrogen transfer to monomer,
while the presence of bridges facilitate its formation. In hydrogenolysis,
the relative energy of the transition state is decrease by
large aromatic Cp0 ligands and electron donating substituents.
Overall, the influences of ligand modifications are not straightforward,
which is due to combined effects of various structural units.
The obtained trends provide new insight into the ligand effects on
chain termination reactions, and are expected to aid in further catalyst
development.
Analysis of the calculations focused on the effects of various
ancillary Cp0 ligands, ligand substituents and bridging units. Large
aromatic Cp0 ligands and electron donating substituents decrease,
while a bridge increase, the relative energy of the transition state
for b-hydrogen transfer to metal. Furthermore, large aromatic Cp0
ligands and electron donating substituents complicate the formation
of the ethene p-complex for b-hydrogen transfer to monomer,
while the presence of bridges facilitate its formation. In hydrogenolysis,
the relative energy of the transition state is decrease by
large aromatic Cp0 ligands and electron donating substituents.
Overall, the influences of ligand modifications are not straightforward,
which is due to combined effects of various structural units.
The obtained trends provide new insight into the ligand effects on
chain termination reactions, and are expected to aid in further catalyst
development.
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