Highly efficient pyridylpyrazole ligands for the heck reaction. A combined experimental and computational study

Vanessa Montoya, Josefina Pons, Vicenç Branchadell, Jordi Garcia-Antón, Mercè Font-Bardía, Josep Ros

Research output: Contribution to journalArticleResearchpeer-review

58 Citations (Scopus)

Abstract

Several [PdCl2(L)] complexes, where L is a pyridylpyrazole ligand, have been used as precatalysts in the Heck reactions between phenyl halides and tert-butyl acrylate. The used ligands differ from each other in the substitution at Nl. The best results are obtained when this substituent is a hydroxyethyl group, and the corresponding complexes yield good results even for the reaction of chlorobenzene. Theoretical studies have shown that the presence of an OH group in the N substituent favors Pd - X dissociation, since it stabilizes the resulting cationic complex and the dissociation becomes thermodynamically favorable even in the absence of a coordinating solvent molecule. © 2008 American Chemical Society.
Original languageEnglish
Pages (from-to)1084-1091
JournalOrganometallics
Volume27
Issue number6
DOIs
Publication statusPublished - 24 Mar 2008

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