Group 11 Borataalkene Complexes: Models for Alkene Activation.

Area of Science:

• Organometallic Chemistry
• Inorganic Chemistry

Background:

• Linear late transition metal complexes are crucial in catalysis.
• The [B=C]⁻ ligand is isoelectronic with alkene C=C systems.
• Understanding coordination modes is key to catalyst design.

Purpose of the Study:

• To synthesize and characterize linear late transition metal complexes with a [B=C]⁻ ligand.
• To investigate the impact of metal variation on coordination modes (η² vs. η¹).
• To elucidate the bonding and electronic structure of these novel complexes.

Main Methods:

• Synthesis and solid-state characterization of M=Cu, Ag, Au, Zn complexes.
• Computational analysis using QTAIM, NBO, and ETS-NOCV.
• Comparison with a related zinc complex featuring two [B=C]⁻ ligands.

Main Results:

• Isolation and characterization of a series of linear late transition metal complexes.
• Observed deviation between η² and η¹ coordination modes in the solid-state.
• Computational data rationalized bonding via the Dewar-Chatt-Duncanson model.

Conclusions:

• Metal variation significantly impacts coordination mode and substrate activation in group 11 complexes.
• Slippage of the [B=C]⁻ ligand is proposed as a key factor in catalytic alkene reactions.
• These findings provide insights into catalytically relevant linear d¹⁰ complexes.