MODELING OF ZIRCONIUM(IV) METHANESULFONATE AND SULFATE COMPLEXES IN AQUEOUS SOLUTION

Authors

DOI:

https://doi.org/10.15421/jchemtech.v31i3.282043

Keywords:

zirconium(IV), quantum chemical modeling, binding energy of hydrogen bonds, sulfate, methanesulfonate, water environment

Abstract

The article theoretically investigated the features of the geometric and electronic structure of zirconium(IV) methanesulfonate and sulfate complexes in aqueous solution. The interatomic distances of the central ion with the surrounding ligands are considered in detail. It is shown what geometric and electronic structure zirconium(IV) sulfate and methanesulfonate complexes can have under the influence of an aqueous environment and the mutual influence of surrounding ligands. As a result, interatomic distances, torsion and valence angles were described in detail. The sum of electronic and zero-point energies and to the thermal free energies are calculated and shown. The frontier molecular orbitals (HOMO and LUMO) have been calculated and as a result it was demonstrated that the stability of the studied compounds decreases in the order [Zr(MS)6]2– > [ZrO(MS)2] > [ZrO(MS)2(H2O)4] > [Zr(MS)4(H2O)2] > [ZrO(SO4)2(H2O)]2– >[ZrO(SO4)2]2–. Furthermore, it have been established that most complexes of zirconium(IV) with methanesulfonate and sulfate anions can form intramolecular hydrogen bonds, in complexes such as [ZrO(SO4)2(H2O)]2–, [ZrO(MS)2(H2O)4], [Zr(MS)6]2– and [ZrO(MS)2]. It should be noted that, in addition to the known complexes [ZrO(MS)2(H2O)4] and [ZrO(SO4)2]2–, the possibility of the existence of complexes [Zr(MS)6]2– and [ZrO(SO4)2(H2O)]2– is shown in aqueous solution.

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Published

2023-10-28

Issue

Vol. 31 No. 3 (2023): Journal of Chemistry and Technologies

Section

Physical and inorganic chemistry

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