Abstract
AbstractωB97XD/aug‐cc‐pVTZ calculations were performed for MgXY complexes (X=Cl, Br; Y=Cl, Br, CH3, C2H5, C6H5) with one or two H2O or (CH3)2O ligands to mimic interactions of Grignard reagents in solvents. The magnesium Lewis acid centre interacts in these complexes with the Lewis base O‐centre and the corresponding Mg…O link may be classified as the magnesium bond (Mg‐bond). This interaction is characterized by properties similar to those of the hydrogen bond; however it also possesses few unique features. The Mg‐centres of isolated MgXY species are characterized by ring regions of a positive electrostatic potential (EP) that determines their acidic properties. The linear geometry of the MgXY unit is disturbed in complexes with H2O or (CH3)2O species where the Mg‐centres are closer to trigonal and to tetrahedral configurations in complexes with one and two ligands, respectively; such centres also possess regions of positive EP.
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