SCIENCES of SOILS, Rel. 2, 1997 -

A local density functional study on the deprotonation of hexaaqua aluminum complex

Chia M. Chang , Shan-Li Wang and Ming K. Wang

Department of Agricultural Chemistry, National Taiwan University, Taipei 106, Taiwan, R.O.C.


Key Words

Hydrolysis, Deprotonation, Hexaaqua aluminum complex, Density functional theory, Conductor-like screening model


Local density functional with a new dielectric screening model approach has been used to interpret the deprotonation reactions of hexaaqua aluminum complex in aqueous solutions. Through LDF/COSMO calculations, the major deprotonation scheme corresponding to the experimental determination of first hydrolysis enthalpy can be figured out. The relative stability of the trans- and cis-isomers of mononuclear secondary degree deprotonated species, Al(H2O)4 (OH)2+ is examined.