Tungsten and Molybdenum Heteropolyanions with Different Central Ions—Correlation between Theory and Experiment

Autor: Piotr Niemiec, Renata Tokarz-Sobieraj, Małgorzata Witko
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: Molecules, Vol 27, Iss 1, p 187 (2021)
Druh dokumentu: article
ISSN: 1420-3049
DOI: 10.3390/molecules27010187
Popis: Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo12O40]n− and [XW12O40]n− anions with different heteroatoms (X = Zn2+, B3+, Al3+, Ga3+, Si4+, Ge4+, P5+, As5+, and S6+). The influence of solvent on redox properties of heteropolyanions was discussed. For [XW12O40]n− systems two linear correlation: first, between the experimental redox potential and energies of LUMO orbital; and second, between the experimental redox potential and total energy interaction (calculated between internal tetrahedron (XO4n−), and rest of Kegging anion skeleton, (W12O36)) were designated. Taking into account the similarity of XW12O40n− and XMo12O40n− systems (in geometry and electronic structure), the estimated redox potential of molybdenum heteropolyanions (with X being p block elements) in different solvent were proposed.
Databáze: Directory of Open Access Journals
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