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Issue 29, 2014
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Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

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Abstract

In this paper, we show that the ambiphilic properties of some organic ligands in organometallic complexes may be retrieved readily from simple calculations in the framework of conceptual density functional theory (C-DFT): namely, the dual descriptor (DD) and the molecular electrostatic potential (MEP) of the ligands afford a rather straightforward interpretation of experimental trends such as the bonding geometry and the electronic properties of complexes in terms of σ-, π- and back-bonding. The studied ligands were chosen to be representative of the wide variety organometallic chemistry offers, ranging from neutral to charged systems and from diatomic to polyatomic molecules. The present approach is general since all relevant parameters are retrieved from the electron density, obtained either from a DFT or post-Hartree–Fock calculation. It is believed to be helpful for organometallic chemists, since it allows a deep understanding and may be used as a predictive tool of the coordinating properties of ligands.

Graphical abstract: Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

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Publication details

The article was received on 14 Apr 2014, accepted on 30 May 2014 and first published on 03 Jun 2014


Article type: Paper
DOI: 10.1039/C4CP01613K
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Citation: Phys. Chem. Chem. Phys., 2014,16, 15558-15569
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    Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

    F. Guégan, P. Mignon, V. Tognetti, L. Joubert and C. Morell, Phys. Chem. Chem. Phys., 2014, 16, 15558
    DOI: 10.1039/C4CP01613K

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