Modeling of orthosilicate and methanesulfonic acid clusters in aqueous solution

A.H. Mandryka; O.O. Pasenko; V.H. Vereschak; Y.S. Osokin

doi:10.15330/pcss.24.4.735-741

Authors

A.H. Mandryka Ukrainian State University of Chemical Technology, Dnipro, Ukraine
O.O. Pasenko Ukrainian State University of Chemical Technology, Dnipro, Ukraine
V.H. Vereschak Ukrainian State University of Chemical Technology, Dnipro, Ukraine
Y.S. Osokin Primus Inter Pares School, Dnipro, Ukraine

DOI:

https://doi.org/10.15330/pcss.24.4.735-741

Keywords:

orthosilicate acid, methanesulfonic acid, clusters, aqueous solution, quantum chemical modeling, binding energy, hydrogen bonding

Abstract

In the work using the quantum-chemical modeling method, the possibility of binding orthosilicate acid with different amounts of methanesulfonate anions was considered. It was demonstrated that methanesulfonic acid forms two hydrogen bonds with a molecule of orthosilicate acid, regardless of the conformation of the cluster itself. According to the results of calculations of energy parameters of systems and frontier molecular orbitals, it was established that the most stable cluster of orthosilicate acid with methanesulfonate anion is [H₄SiO₄ · 4CH₃SO₃^–]. It was also established that the formation of an eight-membered cycle (S–O···H–O–Si–O–H···O) and (S–O···H –O–Si–O···H–С). Furthermore, it was established that there is no significant dependence of the effective charge on the silicon atom on the number of methanesulfonate anions in the inner sphere. Thus, it is theoretically demonstrated that the methanesulfonate anion is able to stabilize orthosilicate acid and reduce the possibility of its dimerization.

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