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Effect of the leaving ligand X on transmetalation of organostannanes (vinylSnR(3)) with LnPd(Ar)(X) in Stille cross-coupling reactions. A density functional theory study

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JournalOrganometallics
DatePublished - 20 Nov 2006
Issue number24
Volume25
Number of pages7
Pages (from-to)5788-5794
Original languageEnglish

Abstract

Density functional theory calculations were carried out to study the effect of different leaving ligands X on transmetalation of organostannanes (vinylSnR(3)) with LnPd(Ar)(X) (X = Cl, Br, I), an important step found in Stille cross-coupling processes. The calculations indicate that the overall activation barriers for the transmetalation process increase in the following order: X = Cl < Br < I. The model phosphine ligands, PH3 and PMe3, were used to investigate this process. It was established that more electron-donating phosphine ligands significantly increase the overall transmetalation barriers.

    Research areas

  • TRANSITION-METAL-COMPLEXES, EFFECTIVE CORE POTENTIALS, OXIDATIVE ADDITION, HECK REACTION, ARYL CHLORIDES, COMPUTATIONAL CHARACTERIZATION, PALLADIUM(0) COMPLEXES, MOLECULAR CALCULATIONS, ORGANOBORON COMPOUNDS, MECHANISM

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