title: Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands.
abstract: In this paper, we show that the ambiphilic properties of some organic ligands in organometallic complexes may be retrieved readily from simple calculations in the framework of conceptual density functional theory (C-DFT): namely, the dual descriptor (DD) and the molecular electrostatic potential (MEP) of the ligands afford a rather straightforward interpretation of experimental trends such as the bonding geometry and the electronic properties of complexes in terms of σ-, π- and back-bonding. The studied ligands were chosen to be representative of the wide variety organometallic chemistry offers, ranging from neutral to charged systems and from diatomic to polyatomic molecules. The present approach is general since all relevant parameters are retrieved from the electron density, obtained either from a DFT or post-Hartree-Fock calculation. It is believed to be helpful for organometallic chemists, since it allows a deep understanding and may be used as a predictive tool of the coordinating properties of ligands.
authors: Laboratoire des Sciences Analytiques, UMR CNRS 5280, Université Claude Bernard Lyon, 1 69622 Villeurbanne Cedex, France. frederic.guegan@ens-lyon.org christophe.morell@univ-lyon1.fr.
authors: Frédéric
authors: F
authors: Guégan
authors: Pierre
authors: P
authors: Mignon
authors: Vincent
authors: V
authors: Tognetti
authors: Laurent
authors: L
authors: Joubert
authors: Christophe
authors: C
authors: Morell
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D004583:Electrons; D008024:Ligands; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D055672:Static Electricity
chemical_list: D056831:Coordination Complexes; D008024:Ligands; D009942:Organometallic Compounds