Towards the first theoretical scale of the trans effect in octahedral complexes

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 paradigm...

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Bibliographic Details
Published in:	Physical chemistry chemical physics : PCCP Vol. 18; no. 2; pp. 982 - 990
Main Authors:	Guégan, Frédéric, Tognetti, Vincent, Joubert, Laurent, Chermette, Henry, Luneau, Dominique, Morell, Christophe
Format:	Journal Article
Language:	English
Published:	England 2016
ISSN:	1463-9084
Online Access:	Get more information
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Summary:	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.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1463-9084
DOI:	10.1039/c5cp04982b