Compete basis set ab initio study of monocomplexation of aluminum with H2O, NH3, and HF Original Research Article

Complete basis ab initio computational studies of monoligand complexes of aluminum with ammonia, water, and hydrogen fluoride are explored with the intent of determining their stabilities and products of degradation. It was determined that complexation is occurring, but the complexation energy is too low, and the reaction barriers for transfer of the hydrogen from a ligand to aluminum is too small. Therefore, its lifetime is too short for experimental detection. It was estimated that the rearrangement products HAlNH2, HAlOH, and HAlF are relatively stable, and should be a major product of the complexation reaction. Their stabilities are sufficient for experimental detection. Relative energies and structural parameters for different molecular species from those three potential energy surfaces are discussed.