title: The Stabilizing Effects in Gold Carbene Complexes.
abstract: Bonding and stabilizing effects in gold carbene complexes are investigated by using Kohn-Sham density functional theory (DFT) and the intrinsic bond orbital (IBO) approach. The π-stabilizing effects of organic substituents at the carbene carbon atom coordinated to the gold atom are evaluated for a series of recently isolated and characterized complexes, as well as intermediates of prototypical 1,6-enyne cyclization reactions. The results indicate that these effects are of particular importance for gold complexes especially because of the low π-backbonding contribution from the gold atom.
authors.affiliation: Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg (Germany).
authors.forename: Laura
authors.initials: L
authors.lastname: Nunes Dos Santos Comprido
authors.affiliation: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany).|Present address: Department of Chemistry, University of Minnesota; Minneapolis (USA).
authors.forename: Johannes E M N
authors.initials: JE
authors.lastname: Klein
authors.affiliation: Department of Chemistry, Pennsylvania State University (USA).
authors.forename: Gerald
authors.initials: G
authors.lastname: Knizia
authors.affiliation: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany). kaestner@theochem.uni-stuttgart.de.
authors.forename: Johannes
authors.initials: J
authors.lastname: Kästner
authors.affiliation: Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg (Germany). hashmi@hashmi.de.|Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia. hashmi@hashmi.de.
authors.forename: A Stephen K
authors.initials: AS
authors.lastname: Hashmi
keywords: alkenes; alkynes; carbene ligands; computational chemistry; gold