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

Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo O ] and [XW O ] anions with different heteroatoms (X = Zn , B , Al , Ga , Si , Ge , P , As , and S ). The influence of solvent on redox properties of heteropolyanions was discussed....

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2021-12, Vol.27 (1), p.187
Main Authors: Niemiec, Piotr, Tokarz-Sobieraj, Renata, Witko, Małgorzata
Format: Article
Language:English
Subjects:
Aluminum
Anions
Arsenic ions
Catalysis
correlations analysis
Density functional theory
DFT calculations
Electrode potentials
Electronic structure
Energy
energy decomposition analysis (EDA)
Heteropoly anions
heteropolyacids
Molecular orbitals
Molybdenum
Oxygen
Redox potential
Redox properties
Solvents
Tungsten
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Summary:Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo O ] and [XW O ] anions with different heteroatoms (X = Zn , B , Al , Ga , Si , Ge , P , As , and S ). The influence of solvent on redox properties of heteropolyanions was discussed. For [XW O ] 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 (XO ), and rest of Kegging anion skeleton, (W O )) were designated. Taking into account the similarity of XW O and XMo O systems (in geometry and electronic structure), the estimated redox potential of molybdenum heteropolyanions (with X being p block elements) in different solvent were proposed.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27010187