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Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study

Abstract : 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.
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https://hal.archives-ouvertes.fr/hal-01574762
Contributor : Agnès Bussy <>
Submitted on : Wednesday, August 16, 2017 - 2:36:14 PM
Last modification on : Tuesday, April 28, 2020 - 3:10:13 PM

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Vincent Tognetti, Frédéric Guégan, Dominique Luneau, Henry Chermette, Christophe Morell, et al.. Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2017, 136 (7), pp.85. ⟨10.1007/s00214-017-2116-9⟩. ⟨hal-01574762⟩

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