title: Towards the first theoretical scale of the trans effect in octahedral complexes.
abstract: In this paper, we show that trans effects in octahedral complexes can primarily be related to differences in the ability, for a given ligand, to cede electron density to the metal cation under the influence of the ligand at the trans position. Using tools from conceptual DFT or from related paradigms, we highlight these effects on a set of representative examples and further provide the basis for a computational trans effect scale. This quantification notably retrieves the experimental trans orienting series.
authors.affiliation: Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Université Claude Bernard Lyon 1, 5 rue de la Doua, 69100 Villeurbanne, France. frederic.guegan@univ-lyon1.fr christophe.morell@univ-lyon1.fr and Université de Lyon, Laboratoire des Multimatériaux et Interfaces, UMR 5615, CNRS, Université Claude Bernard Lyon 1, 22 avenue Gaston Berger, 69622 Villeurbanne, France.
authors.forename: Frédéric
authors.initials: F
authors.lastname: Guégan
authors.affiliation: Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont St Aignan, Cedex, France.
authors.forename: Vincent
authors.initials: V
authors.lastname: Tognetti
authors.affiliation: Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont St Aignan, Cedex, France.
authors.forename: Laurent
authors.initials: L
authors.lastname: Joubert
authors.affiliation: Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Université Claude Bernard Lyon 1, 5 rue de la Doua, 69100 Villeurbanne, France. frederic.guegan@univ-lyon1.fr christophe.morell@univ-lyon1.fr.
authors.forename: Henry
authors.initials: H
authors.lastname: Chermette
authors.affiliation: Université de Lyon, Laboratoire des Multimatériaux et Interfaces, UMR 5615, CNRS, Université Claude Bernard Lyon 1, 22 avenue Gaston Berger, 69622 Villeurbanne, France.
authors.forename: Dominique
authors.initials: D
authors.lastname: Luneau
authors.affiliation: Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Université Claude Bernard Lyon 1, 5 rue de la Doua, 69100 Villeurbanne, France. frederic.guegan@univ-lyon1.fr christophe.morell@univ-lyon1.fr.
authors.forename: Christophe
authors.initials: C
authors.lastname: Morell