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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| Vydáno v: | Physical chemistry chemical physics : PCCP Ročník 18; číslo 2; s. 982 - 990 |
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| Hlavní autoři: | , , , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
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England
2016
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| ISSN: | 1463-9084 |
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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. |
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| AbstractList | 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. |
| Author | Luneau, Dominique Tognetti, Vincent Chermette, Henry Joubert, Laurent Morell, Christophe Guégan, Frédéric |
| Author_xml | – sequence: 1 givenname: Frédéric surname: Guégan fullname: Guégan, Frédéric email: frederic.guegan@univ-lyon1.fr, christophe.morell@univ-lyon1.fr organization: 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 – sequence: 2 givenname: Vincent surname: Tognetti fullname: Tognetti, Vincent organization: Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont St Aignan, Cedex, France – sequence: 3 givenname: Laurent surname: Joubert fullname: Joubert, Laurent organization: Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont St Aignan, Cedex, France – sequence: 4 givenname: Henry surname: Chermette fullname: Chermette, Henry email: frederic.guegan@univ-lyon1.fr, christophe.morell@univ-lyon1.fr organization: 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 – sequence: 5 givenname: Dominique surname: Luneau fullname: Luneau, Dominique organization: Université de Lyon, Laboratoire des Multimatériaux et Interfaces, UMR 5615, CNRS, Université Claude Bernard Lyon 1, 22 avenue Gaston Berger, 69622 Villeurbanne, France – sequence: 6 givenname: Christophe surname: Morell fullname: Morell, Christophe email: frederic.guegan@univ-lyon1.fr, christophe.morell@univ-lyon1.fr organization: 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 |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/26662022$$D View this record in MEDLINE/PubMed |
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| Snippet | 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... |
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| Title | Towards the first theoretical scale of the trans effect in octahedral complexes |
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