Molecular-orbital treatment of complex cations of magnesium and beryllium with acetonitrile

Semiempirical MO calculations of the self-consistent charge and configuration (SCCC ) method are reported for the acetonitrile–metal solvated species (CH₃CN)_xMⁿ⁺, where M = Be²⁺ and Mg²⁺. Comparison of the delocalization energies for various chemical structures x = 1, 2, 3, 4, 6 leads to an expectation of a tetrahedral structure for the Be²⁺ species and an octahedral structure for the Mg²⁺ species. The electronic nature of the donor–acceptor interaction is also discussed.