Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study
Vincent Tognetti
(1)
,
Frédéric Guégan
(2, 3)
,
Dominique Luneau
(2)
,
Henry Chermette
(3)
,
Christophe Morell
(3)
,
Laurent Joubert
(1)
Vincent Tognetti
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- Fonction : Auteur correspondant
- PersonId : 179897
- IdHAL : vincent-tognetti
- ORCID : 0000-0002-0292-3509
- IdRef : 144500957
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Dominique Luneau
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- IdHAL : dominique-luneau
- ORCID : 0000-0002-1831-7693
- IdRef : 032878974
Henry Chermette
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- IdHAL : henry-chermette
- ORCID : 0000-0002-5890-7479
Christophe Morell
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- IdHAL : christophemorell
- ORCID : 0000-0002-6321-8723
- IdRef : 118913484
Laurent Joubert
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- IdHAL : laurent-joubert
- ORCID : 0000-0003-2649-112X
Résumé
In this paper, we assess the ability of descriptors defined within the framework of the quantum theory of atoms-in-molecules to retrieve trans and cis structural effects in 42 d(6) octahedral carbonyl organometallic complexes involving cobalt and rhodium atoms. More specifically, correlations between bond lengths in trans or cis position with respect to common orienting ligands and both local (such as molecular electrostatic potential values or the properties of critical points of the electron density Laplacian field) and integrated (over the metal atomic basin, such as multipolar moments, various energy contributions, condensed conceptual DFT quantities) properties are investigated, casting some light on the physicochemical features that drive this fundamental structural effect.
Format du dépôt | Notice |
---|---|
Type de dépôt | Article dans une revue |
Titre |
en
Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study
|
Résumé |
en
In this paper, we assess the ability of descriptors defined within the framework of the quantum theory of atoms-in-molecules to retrieve trans and cis structural effects in 42 d(6) octahedral carbonyl organometallic complexes involving cobalt and rhodium atoms. More specifically, correlations between bond lengths in trans or cis position with respect to common orienting ligands and both local (such as molecular electrostatic potential values or the properties of critical points of the electron density Laplacian field) and integrated (over the metal atomic basin, such as multipolar moments, various energy contributions, condensed conceptual DFT quantities) properties are investigated, casting some light on the physicochemical features that drive this fundamental structural effect.
|
Auteur(s) |
Vincent Tognetti
1
, Frédéric Guégan
2, 3
, Dominique Luneau
2
, Henry Chermette
3
, Christophe Morell
3
, Laurent Joubert
1
1
COBRA -
Chimie Organique et Bioorganique : Réactivité et Analyse
( 141329 )
- 1 Rue Tesniere 76821 Mont St Aignan Cedex
- France
2
LMI -
Laboratoire des Multimatériaux et Interfaces
( 752 )
- bat. 731 43 Bvd du 11 Novembre 1918 69622 VILLEURBANNE CEDEX, puis
à partir de juillet 2017 : Bâtiment Chevreul 6 rue Victor Grignard 69622 Villeurbanne CEDEX
- France
3
Chemometrics and theoretical chemistry. - Chimiométrie et chimie théorique
( 406212 )
- France
|
Commentaire |
We gratefully acknowledge the CRIANN computational center for providing HPC resources, and LABEX SynOrg for support. VT thanks the Centre National de la Recherche Scientifique (CNRS) for a half-time "delegation".
|
Langue du document |
Anglais
|
Nom de la revue |
|
Vulgarisation |
Non
|
Comité de lecture |
Oui
|
Audience |
Internationale
|
Date de publication |
2017-07
|
Volume |
136
|
Numéro |
7
|
Page/Identifiant |
85
|
Domaine(s) |
|
Mots-clés |
en
Quantum theory of atoms-in-molecules (QTAIM), Carbonyl complexes, Trans effect, Cis effect, Metal-ligand bonds, Atomic descriptors, Energy decompositions, Conceptual DFT
|
DOI | 10.1007/s00214-017-2116-9 |
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