Université de Fribourg

Chelating C4-bound imidazolylidene complexes through oxidative addition of imidazolium salts to palladium(0)

Krüger, Anneke ; Kluser, Evelyne ; Müller-Bunz, Helge ; Neels, Antonia ; Albrecht, Martin

In: European Journal of Inorganic Chemistry, 2012, p. -

Oxidative addition of donor-functionalised 4-iodoimidazolium salts to palladium(0) provides a selective route for the preparation of abnormal chelating N-heterocyclic carbene complexes and enables the introduction of a variety of donor groups. The activation of the C4 position does not necessitate protection of the imidazolium C2 position, thereby leaving this site available for further...

Université de Fribourg

Polytopal rearrangement of [Ni(acac)₂(py)]: A new square pyramid ⇄ trigonal bipyramid twist mechanism

Daul, Claude ; Niketic, Svetozar ; Rauzy, Cédrick ; Schläpfer, Carl-Wilhelm

In: Chemistry - A European Journal, 2004, vol. 10(3), p. 721-727

The interconversion mechanisms between three idealized polytopal forms (a square pyramid and two trigonal bipyramids) of [M(bidentate)₂(unidentate)] were investigated by an original combination of molecular mechanics (MM) and density functional theory (DFT) approaches. MM was used to model the mechanistic rearrangement path, and DFT to study selected points along this path. The test case was a...