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

Jaakko Saukkoriipi, Atte Sillanpää, Kari Laasonen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

15 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)3785-3792
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume7
Issue number22
DOIs
Publication statusPublished - 21 Nov 2005
MoE publication typeA1 Journal article-refereed

Fingerprint Dive into the research topics of 'Computational studies of the cationic aluminium(chloro) hydroxides by quantum chemical ab initio methods'. Together they form a unique fingerprint.

  • Cite this