Comparative study of the pi-acceptor character of some diatomic ligands based on quantum chemistry

In this paper the pi -acceptor character of an isoelectronic series of liga nds is analyzed quantitatively using ab-initio MO calculations and some cri teria of MO theory that are widely known among inorganic chemists. The stud y describes a numerical scale in which the species can be ordered according to their donor/acceptor character and their chemical stability, as well as the possibility of making predictions about the behavior of hypothetical l igands. The results from MO calculations for ionized ligands can easily mod el the dynamics of the acceptor/donor character during a chemical process. We also emphasize the quickness of the calculations and the simplicity of t he theoretical basis behind the analysis.