title: 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 (epsilon = 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.
authors.affiliation: Department of Chemistry, University of Oulu, Linnanmaa, P.O. Box 3000, University of Oulu, 90014, Finland.
authors.forename: Jaakko
authors.initials: J
authors.lastname: Saukkoriipi
authors.forename: Atte
authors.initials: A
authors.lastname: Sillanpää
authors.forename: Kari
authors.initials: K
authors.lastname: Laasonen
mesh_terms: D000535:Aluminum / Q000737:chemistry*; D000536:Aluminum Hydroxide / Q000737:chemistry*; D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory
chemical_list: D002412:Cations; D000536:Aluminum Hydroxide; D000535:Aluminum; C016976:aluminum chlorhydrate