2-Pyridone-stabilized iridium silylene/silyl complexes: structure and QTAIM analysis

Area of Science:

• Organometallic Chemistry
• Coordination Chemistry
• Computational Chemistry

Background:

• Iridium complexes are vital in catalysis and materials science.
• Understanding the nature of metal-silicon bonds is crucial for designing new complexes.
• The role of ancillary ligands in influencing metal-ligand bonding requires further investigation.

Purpose of the Study:

• To synthesize and characterize novel iridium(III) complexes featuring diisopropylsilyl ligands.
• To investigate the electronic and structural properties of the iridium-silicon (Ir-Si) bond.
• To elucidate the bonding nature of the Ir-Si interaction using experimental and theoretical methods.

Main Methods:

• Synthesis of iridium(III) complexes with general formula [Ir(X)(κ2-NSiiPr2)2].
• Full characterization including X-ray diffraction studies.
• Density Functional Theory (DFT) calculations to analyze Ir-Si bond nature.

Main Results:

• Successfully prepared and characterized iridium(III) complexes with diisopropylsilyl ligands.
• Short Ir-Si bond distances observed, suggesting silylene character.
• DFT studies indicate the Ir-Si bond is intermediate between base-stabilized silylene and silyl bonds.

Conclusions:

• The synthesized complexes exhibit unique 2-pyridone-stabilized iridium silylene/silyl bonds.
• Isopropyl substituents on silicon favor monomeric structures.
• The findings provide a deeper understanding of metal-silicon bonding in organometallic complexes.