MODELING OF COMPLEXES OF LOW-BASIC ALUMINUM OXYCHLORIDE WITH ORTHOSILICATE ACIDS IN AQUEOUS SOLUTION
Keywords:orthosilicic acid, low-basic aluminum oxychloride, complexes, quantum chemical modeling, binding energy, Gibbs free energy, molecular spectrophotometry
In the article, it is theoretically shown and experimentally confirmed that aluminum oxychloride "Alumofloc" at pH 7.5 interacts better with the monomeric form of orthosilicate acid. Determination of orthosilicic acid was carried out by the method of molecular spectrophotometry. Sodium fluorosilicate was used as a source of orthosilicic acid. With the use of quantum-chemical methods of research, the energetics of the interaction of aluminum oxychloride with orthosilicate acids was shown. The peculiarities of the structure of the formed complexes of the general composition [Al(H2O)5–L]2+ and [Al(OH)(H2O)4–L]+, where L is a monomeric, dimeric, and trimerous forms of orthosilicate acid, were established, as well as the energetics of the bonds between the central atom and ligands in the studied complexes were shown. Mechanisms of the formation of such complexes as [Al(H2O)5–OSi(OH)3]2+, [Al(H2O)5–OSi2O(OH)5]2+ and [Al(H2O)5–OSi3O2(OH)7]2+ were proposed, and their energy of formation was calculated. Furthermore, it was also noted that the nature of orthosilicate acid does not affect the binding energy of Aluminum with Oxygen in the complexes.
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