477814-18-9

Upstream product

• 79792-57-7 [IrH₂(P(C₆H₅)3)2(H₂O)2]⁽¹⁺⁾*BF₄^(1-)=[IrH₂(P(C₆H₅)3)2(H₂O)2]BF₄ 
• 403672-15-1 2-tert-butyl-7,8-benzoquinoline 

Downstream Products

• 477814-17-8 bis-triphenylphosphine(2-tert-butylbenzoquinolato)hydrido(carbonyl)iridium(III) tetrafluoroborate 

Relevant academic research and scientific papers

Interplay of weak interactions: An iridium(III) system with an agostic tert-butyl but a nonagostic isopropyl group

The solid state structure and NMR data of 2-substituted benzoquinoline Ir(III) complexes show that the pendant group G does not necessarily become agostic despite the presence of an available nearby coordination site at the Ir center. Thus for G = t-Bu the agostic structure is observed, but for G = i-Pr, the potentially agostic i-Pr methyl groups point away from the metal. ONIOM(B3PW91/UFF) calculations reproduce the experimental observations and suggest that several ligand-ligand interactions (parallel aromatic stacking and C-H?H-Ir interactions) successfully compete in energy with the agostic interaction. Fluorobenzene (PhF) was found to be a much better noncoordinating polar solvent for synthesis of the t-Bu complex than dichloromethane.