A DFT study on structures of aryl calcium hydride in donor solvents

An extensive density functional theory (DFT) study was performed in order t o determine the structures of phenyl calcium hydride and its magnesium anal ogue in donor solvents. Various coordination numbers and different bridging ligands as well as oxygen and nitrogen donor molecules were discussed. As a result, a dimeric phenyl calcium hydride was found to be the most stable species in solution but monomers or tetramers cannot be excluded at very lo w or very high concentrations. Hydride bridging is favoured over phenyl bri dging and the coordination number of six is predicted to be dominant for th ese calcium species in solution. (C) 2001 Elsevier Science B.V. All rights reserved.