title: Structure and bonding in neutral and cationic 14-electron gold alkyne pi complexes.
abstract: Cyclododecyne (5) as a prototype unstrained alkyne was coordinated to either the neutral [AuCl] fragment or to two different cationic [Au(NHC)](+) entities (NHC = N-heterocyclic carbene), and the resulting complexes 6, 8, and 10 were characterized by X-ray crystallography and NMR spectroscopy. Since the structure of cyclododecyne in the solid state could also be obtained after in situ crystallization, a comparison was possible that provides insights into structural changes imposed on the alkyne by the different gold fragments. These data are interpreted on the basis of a DFT analysis of the bonding situation in the individual compounds, which provides insights into the very first elementary step common to many gold-catalyzed transformations.
authors: Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2994.
authors: Susanne
authors: S
authors: Flügge
authors: Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2994.
authors: Anakuthil
authors: A
authors: Anoop
authors: Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2994.
authors: Richard
authors: R
authors: Goddard
authors: Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2994.
authors: Walter
authors: W
authors: Thiel
authors: Max-Planck-Institut für Kohlenforschung, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2994.
authors: Alois
authors: A
authors: Fürstner