Dimeric nature of N-coordinated Mg and Ca ions in metaloorganic compounds. The topological analysis of ELF functions for Mg–Mg and Ca–Ca bonds

The local electronic structure of the Mg–Mg and Ca–Ca bonds have been investigated in the model dimeric magnesium(I) and calcium(I) molecules using the topological analysis of Electron Localisation Function (ELF). The paper focuses on two main areas: (1) The nature of the Mg–Mg and Ca–Ca bonds and (2) The differences in description of their electronic structure if the study is performed using topological analysis of electron density and ELF function.