A Gold(I)-Acetylene Complex Synthesised using Single-Crystal Reactivity.

Area of Science:

• Organometallic Chemistry
• Solid-State Chemistry

Background:

• Gold(I) complexes are valuable catalysts and synthetic intermediates.
• Understanding alkyne coordination to gold is crucial for catalysis and materials science.

Purpose of the Study:

• To synthesize and characterize the simplest gold(I) acetylene complex.
• To investigate the solid/gas reactivity of gold(I) carbonyl complexes.
• To elucidate the bonding interactions in the resulting gold-alkyne complex.

Main Methods:

• Single-crystal to single-crystal solid/gas reaction.
• Synthesis of [Au(L1)(CO)][BArF4] and reaction with acetylene gas.
• Single crystal X-ray diffraction.
• Solution and solid-state NMR spectroscopy.
• Periodic Density Functional Theory (DFT) calculations.

Main Results:

• Clean synthesis of the gold(I) acetylene complex [Au(L1)(η2-HC≡CH)][BArF4] via solid/gas reaction.
• Characterization confirmed the structure and bonding.
• DFT calculations revealed σ-donation, π-backdonation, and dispersion interactions.

Conclusions:

• Single-crystal to single-crystal solid/gas reactivity provides a viable route to gold-alkyne complexes.
• The bonding in the gold(I) acetylene complex is multifaceted, involving donation, backdonation, and dispersion forces.
• This work provides fundamental insights into gold-alkyne interactions.