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Carbenes; ruthenium; DFT; amido-functionalized NHC.

Synthesis, structure and density functional theory (DFT) studies of a series of new ruthenium complexes, [1-(R)-3-𝑁-(benzylacetamido)imidazol-2-ylidene]RuCl(𝑝-cymene) [R = Me (1c), 𝑖-Pr (2c), CH₂Ph (3c); 𝑝-cymene = 4-𝑖-propyltoluene] supported over $N/O$-functionalized N-heterocyclic carbene (NHC) ligands are reported. In particular, the ruthenium (1-3)c complexes were synthesized from the respective silver complexes, [1-(R)-3-𝑁-(benzylacetamido)imidazol-2-ylidene]₂Ag⁺Cl− [R = Me (1b), 𝑖-Pr (2b), CH₂Ph (3b)] by the treatment with [Ru(𝑝-cymene)Cl₂]₂ in 65-76% yields. The molecular structures of (1-3)c revealed the chelation of the N-heterocylic carbene ligand through the carbene center and an amido sidearm of the ligand in all of the three complexes. The density functional theory studies on the ruthenium (1-3)c complexes indicated strong binding of the NHC ligand to the metal center as was observed from the deeply buried NHC-Ru 𝜎-bonding molecular orbitals.

Sachin Kumar¹ Anantha Narayanan¹ Mitta Nageswar Rao¹ Mobin M Shaikh² Prasenjit Ghosh¹

1. Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India
2. National Single Crystal X-ray Diffraction Facility, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India

Published

November 2011

• 3J_Chem_Sci_SI_rev1_15Sep11