Issue 22, 2005

Computational studies of the cationic aluminium(chloro) hydroxides by quantum chemical ab initio methods

Abstract

Cationic aluminium(chloro) hydroxide complexes with two to four aluminium atoms were studied using quantum chemical methods. Complexes were studied in both gas and liquid phase. The liquid environment was modeled by using a conductor-like screening model (COSMO). COSMO calculations were carried out as a single point calculation at the optimized gas phase structures. Water (ε = 78.54) was used as the solvent. The minimum energy structures obtained from the gas phase studies were mostly compact cyclic structures. Aluminium preferred to be five-coordinated in oxygen rich clusters. Core oxygen preferred three-fold coordination but in the largest clusters the four-coordinated oxygen was observed. Water reacted dissociatively with hydrogen poor clusters. The COSMO calculations showed that the optimal structures of cationic aluminium(chloro) hydroxides tend to be more open in the liquid than in the gas phase.

Graphical abstract: Computational studies of the cationic aluminium(chloro) hydroxides by quantum chemical ab initio methods

Supplementary files

Article information

Article type
Paper
Submitted
17 May 2005
Accepted
06 Sep 2005
First published
15 Sep 2005

Phys. Chem. Chem. Phys., 2005,7, 3785-3792

Computational studies of the cationic aluminium(chloro) hydroxides by quantum chemical ab initio methods

J. Saukkoriipi, A. Sillanpää and K. Laasonen, Phys. Chem. Chem. Phys., 2005, 7, 3785 DOI: 10.1039/B506949A

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