Density functional theory study on the bridge structure in dimeric aluminum (III) water complexes

The use of density functional theory (DFT) to calculate the proton transfer phenomena of dimeric aluminum (III) water complexes. Investigations show that the species with a small amount of charge had the tendancy towards a five-coordinate trigonal bipyramid configuration. It was found that the water molecules could not provide enough negative charge to serve as a bridging ligand to stabilize the Al (III) ions. The results show that the energy differences among the isomers of hydroxyl Al could convert into each other easily at room temperature.