Chia M. Chang , Shan-Li Wang and Ming K. Wang
Department of Agricultural Chemistry, National Taiwan University, Taipei 106, Taiwan, R.O.C.
e-mail: f0603001@ccms.ntu.edu.tw
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.