4.2 Article

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

Journal

THEORETICAL CHEMISTRY ACCOUNTS
Volume 136, Issue 7, Pages -

Publisher

SPRINGER
DOI: 10.1007/s00214-017-2116-9

Keywords

Quantum theory of atoms-in-molecules (QTAIM); Carbonyl complexes; Trans effect; Cis effect; Metal-ligand bonds; Atomic descriptors; Energy decompositions; Conceptual DFT

Funding

  1. LABEX SynOrg

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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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