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Experimental and theoretical charge density of hydrated cupric acetate (Articolo in rivista)

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Experimental and theoretical charge density of hydrated cupric acetate (Articolo in rivista) (literal)

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Federica Bertolotti, Alessandra Forni, Giuliana Gervasio, Domenica Marabello, Eliano Diana (2012)
Experimental and theoretical charge density of hydrated cupric acetate
in Polyhedron; Elsevier Ltd, Oxford (Regno Unito)
(literal)

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Federica Bertolotti, Alessandra Forni, Giuliana Gervasio, Domenica Marabello, Eliano Diana (literal)

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Dipartimento di Chimica and Centro interdipartimentale di Cristallografia Diffrattometrica (CrisDi), University of Turin, 10125 Turin, Italy CNR-ISTM, Institute of Molecular Sciences and Technologies, University of Milan, Via Golgi 19, I-20133 Milan, Italy (literal)

Titolo

Experimental and theoretical charge density of hydrated cupric acetate (literal)

Abstract

The charge density of the hydrated cupric acetate Cu2(mu-OOCCH3)4.2H2O has been studied experimentally at 100 K and by DFT calculations on the isolated molecule using the Quantum Theory of Atoms In Molecules (QTAIMs). The bimetallic moiety is bridged by four equivalent acetate groups each other perpendicular and forming penta-atomic rings. The QTAIM parameters of charge density, its Laplacian, potential and kinetic energy density, delocalization indexes, static deformation density have been used to describe all intra- and intermolecular interactions. The topological analysis of the charge density maps shows the expected bond critical points with the corresponding bond paths, Cu-Cu bonding included. The data obtained using the different parameters and functions are consistent for all types of interatomic interactions, i.e. covalent, dative and intermetallic. The unpaired electrons responsible of the magnetic properties of d9 Cu(II) ions occupy the orbitals pointing towards the acetate groups. The valence shell orbital populations of Cu(II) are consistent with the distortion of the octahedral coordination due to the Jahn-Teller effect. (literal)

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