Département de chimie moléculaire

A detailed theor. description of metal-ligand interactions in the case of the simple isoelectronic transition metal series Ni,Cu+,Zn2+ and one C2H4 ligand is presented. This task is performed in terms of the local and nonlocal topol.-based formalisms of the electronic d. and its decompn. into paired and unpaired contributions. The anal. is mainly focused on the nature of the carbon-metal interactions under the traditional chem. back-donation phenomena and the relationship with the existence of two-electron three-center (2e-3c) complex patterns of bonding, i.e., 2e-3c at. interactions. For these simple prototypical systems, which seem to be adequate examples to describe the topol. features of such electron distribution in terms of the d. point of view, both phenomena, i.e., the back-donation and the 2e-3c interactions, are mutually exclusive. [on SciFinder(R)]