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Reactions of Alkynes with [RuCl(cyclopentadienyl)] Complexes: The Important First Steps by Barnali Dutta; Basile F. E. Curchod; Pablo Campomanes; Euro Solari; Rosario Scopelliti; Ursula Rothlisberger; Kay Severin is a Chemistry article available to read on EtoBox.

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## Abstract Cyclopentadienyl–ruthenium half‐sandwich complexes with η^2^‐bound alkyne ligands have been suggested as catalytic intermediates in the early stages of Ru‐catalyzed reactions with alkynes. We show that electronically unsaturated complexes of the formula [RuCl(Cp^)(η^2^‐RC≡CR′)] can be stabilized and crystallized by using the sterically demanding cyclopentadienyl ligand Cp^ (Cp^=η^5^‐1‐methoxy‐2,4‐__tert__‐butyl‐3‐neopentyl‐cyclopentadienyl). Furthermore we demonstrate that [RuCl~2~(Cp^)]~2~ is an active and regioselective catalyst for the [2+2+2] cyclotrimerization of alkynes. The first elementary steps of the reaction of mono(η^2^‐alkyne) complexes containing {RuCl(Cp\*)} (Cp\*=η^5^‐C~5~Me~5~) and {RuCl(Cp^)} fragments with alkynes were investigated by DFT calculations at the M06/6‐31G\* level in combination with a continuum solvent model. Theoretical results are able to rationalize and complement the experimental findings. The presence of the sterically demanding Cp^ ligand increases the activation energy required for the formation of the corresponding di(η^2^‐alkyne) complexes, enhancing the initial regioselectivity, but avoiding the evolution of the system towards t

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Author

Barnali Dutta; Basile F. E. Curchod; Pablo Campomanes; Euro Solari; Rosario Scopelliti; Ursula Rothlisberger; Kay Severin

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 0947-6539)

Published

2010

Language

EN

Field

Chemistry (Physical Sciences)