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Issue 2, 2016
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Towards the first theoretical scale of the trans effect in octahedral complexes

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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.

Graphical abstract: Towards the first theoretical scale of the trans effect in octahedral complexes

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Publication details

The article was received on 21 Aug 2015, accepted on 16 Nov 2015 and first published on 18 Nov 2015


Article type: Paper
DOI: 10.1039/C5CP04982B
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Citation: Phys. Chem. Chem. Phys., 2016,18, 982-990
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    Towards the first theoretical scale of the trans effect in octahedral complexes

    F. Guégan, V. Tognetti, L. Joubert, H. Chermette, D. Luneau and C. Morell, Phys. Chem. Chem. Phys., 2016, 18, 982
    DOI: 10.1039/C5CP04982B

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