Coordination of Be and Mg Centres by HCN Ligands - Be…N and Mg…N Interactions.

Abstract

ωB97XD/aug-cc-pVTZ calculations were performed for clusters of Z2+ cations (Z=Be and Mg) and HCN molecules (up to six molecules). The clusters of Be(CH3 )2 and Mg(CH3 )2 with HCN species were also calculated to analyse the influence of the Be/Mg-C formally covalent bonds on interactions of Be or Mg centre with ligands. The beryllium and magnesium centres possess different areas of a positive electrostatic potential that depend on a number of HCN ligands in the cluster considered. Numerous correlations between geometrical, energetic and topological parameters of the clusters considered are discussed since various theoretical approaches are applied; Quantum Theory of 'Atoms in Molecules', Natural Bond Orbital method and decomposition of the energy of interaction. The Be/Mg…N interactions classified as beryllium and magnesium bonds possess numerous characteristics which are known for the hydrogen bonds. Different types of coordination of Be and Mg centres analysed here exist also in crystal structures.