title: N-acylamidine palladium(II) complexes. Synthesis, structures, and catalytic activity for Suzuki-Miyaura cross-coupling reactions: experiments and DFT calculations.
abstract: N-Acylamidines 2 are easily prepared by acylation of amidines 1. Upon treatment with PdCl(2)(PhCN)(2), they form 2:1 PdCl(2) complexes 3 with trans configuration, acting as monodentate ligands via the nitrogen atom remote from the carbonyl group. The structures of the complexes 3a-c in the solid state were obtained by X-ray crystallography. As studied by DFT calculations on 2:1 model complexes, many isomeric structures 6 with different conformations and configurations are associated with local minima on the energy hyperface within an energy range of 4 kcal/mol. The complexes 3 show very high catalytic activity in Suzuki-Miyaura cross-coupling reactions, either as isolated crystals or prepared in situ without isolation.
authors.affiliation: Organisch-Chemisches Institut der Westfälischen Wilhelms-Universität Münster, Corrensstrasse 40, D-48149 Münster, Germany.
authors.forename: Jan K
authors.initials: JK
authors.lastname: Eberhardt
authors.forename: Roland
authors.initials: R
authors.lastname: Fröhlich
authors.forename: Ernst-Ulrich
authors.initials: EU
authors.lastname: Würthwein