The charge density of the hydrated cupric acetate Cu-2(mu-OOCCH3)(4)center dot 2H(2)O 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 d(9) 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. (c) 2012 Elsevier Ltd. All rights reserved.

Experimental and theoretical charge density of hydrated cupric acetate

Bertolotti Federica
Membro del Collaboration Group
;
2012-01-01

Abstract

The charge density of the hydrated cupric acetate Cu-2(mu-OOCCH3)(4)center dot 2H(2)O 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 d(9) 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. (c) 2012 Elsevier Ltd. All rights reserved.
2012
Bertolotti, Federica; Forni, Alessandra; Gervasio, Giuliana; Marabello, Domenica; Diana, Eliano
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/2078377
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 21
  • ???jsp.display-item.citation.isi??? 23
social impact