Experimental and theoretical charge density of hydrated cupric acetate

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.