Chia M. Chang
, Shan-Li Wang and Ming K. Wang
Department of Agricultural Chemistry, National Taiwan University,
Taipei 106, Taiwan, R.O.C.
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