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.
Type de document :
Article dans une revue
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (2), pp.982-990 〈10.1039/c5cp04982b〉
Liste complète des métadonnées

https://hal.archives-ouvertes.fr/hal-01363811
Contributeur : Agnès Bussy <>
Soumis le : lundi 12 septembre 2016 - 07:21:11
Dernière modification le : mardi 19 février 2019 - 11:14:08

Identifiants

Citation

Frédéric Guégan, Vincent Tognetti, Laurent Joubert, Henry Chermette, Dominique Luneau, et al.. Towards the first theoretical scale of the trans effect in octahedral complexes . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (2), pp.982-990 〈10.1039/c5cp04982b〉. 〈hal-01363811〉

Partager

Métriques

Consultations de la notice

99