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Magneto-Structural and Computational Study of a Tetranuclear Copper Complex Displaying Carbonyl-π Interactions

Abstract : A tetranuclear copper(II) complex (1) was synthesized using 2-hydroxy-N-(quinolin-8-yl)acetamide ligand. Single-crystal X-ray diffraction studies revealed that the complex consists of a distorted Cu4O4 core in which the four copper(II) ions are linked by alkoxo bridges. X-ray analysis also evidenced intramolecular noncovalent carbonyl–π interactions. Those interactions that are encountered between lone-pair electrons (of the amide oxygen atoms here) and π* orbitals of aromatic rings, have been recently recognized as important stabilizing interactions (named n→π*Ar). Computational studies using density functional theory (DFT) were conducted to evaluate the structural role of such interactions in the present tetranuclear entity. The magnetic properties of 1 were also investigated and DFT calculations were employed to predict, rationalize and correlate the exchange interactions operating within this original complex.
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Amélie Kochem, Bruno Faure, Sylvain Bertaina, Eric Riviere, Michel Giorgi, et al.. Magneto-Structural and Computational Study of a Tetranuclear Copper Complex Displaying Carbonyl-π Interactions. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2018, 2018 (47), pp.5039-5046. ⟨10.1002/ejic.201801032⟩. ⟨hal-02089367⟩

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