The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry

Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal–porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between nontransition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.