QUANTUM CHEMICAL MODELING OF ORTHOSILICIC ACID CLUSTERS WITH SOME ACIDS IN AQUEOUS SOLUTION
DOI:
https://doi.org/10.15421/jchemtech.v30i2.258938Keywords:
quantum chemical modeling, hydrogen bond energy, Gibbs free energy, equilibrium constants, orthosilicic acid, methanesulfonic acid, orthophosphate acid, sulfuric acid, the center of BronstedAbstract
A theoretical study at the DFT level was performed, where the energy parameters of hydrogen bonds for H4SiO4 · L composition clusters were shown, where L is H2O, CH3SO3H, CH3SO3−, H3PO4, H2PO4−, HPO42−, PO43−, HSO4−, SO42−, and their reactions of accession, exchange with the corresponding equilibrium constants. It has been shown that the stability of the H4SiO4 molecule increases in the series HSO4−< CH3SO3− < H2PO4− < SO42−< PO43−< HPO43−. As a result of this research found that the greatest stability of the H4SiO4 molecule is observed in the presence of the anion HPO43− as a ligand. Analysis of the calculations showed that with increasing degree of dissociation of ligands there is a nonlinear trend of changes in binding energy depending on the nature of the ligand. It has been shown that all the acids studied form two hydrogen bonds with the OH groups of orthosilicic acid. The dependences of the free Gibbs energy on the total charge of orthophosphate acid and the total binding energy of intermolecular hydrogen bonds on the free Gibbs energy of the cluster formation reaction with orthophosphate anions are shown. The binding features of the Bransted center are shown on the example of the cluster [H5SiO4+·CH3SO3−].
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