NDLI: Redox and acidic properties of chalcogenido-substituted mixed-metal polyoxoanions: a DFT study of α-[PW11O39ME]4− (M = Nb, Ta; E = O, S, Se)

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From solid-state metal alkoxides to nanostructured oxides: a precursor-directed synthetic route to functional inorganic nanomaterials

Tailoring functionality through synthetic strategy in heterolanthanide assemblies

8-(2-Cycloalkylphenylimino)-5,6,7-trihydro-quinolylnickel halides: polymerizing ethylene to highly branched and lower molecular weight polyethylenes

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Organic melt, electride, and CVD induced in situ deposition of luminescent lanthanide imidazolate MOFs on nanostructured alumina

Redox and acidic properties of chalcogenido-substituted mixed-metal polyoxoanions: a DFT study of α-[PW₁₁O₃₉ME]⁴⁻ (M = Nb, Ta; E = O, S, Se)

Two new members of the niobium-substituted polytungstophosphate family based on hexalacunary [H₂P₂W₁₂O₄₈]¹²⁻ building blocks

Inorganic anion-assisted supramolecular assemblies of bent dipyridines: effects of anionic geometries on hydrogen-bonding networks

Reconciling order, stability, and porosity in phosphonate metal–organic frameworks via HF-mediated synthesis

1D chains, 2D networks and 3D interdigitated frameworks of isoorotic acid or 4,4′-bipyridyl and isoorotic acid: syntheses, structures, and sorption properties

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Quaternary rare-earth selenides with closed cavities: Cs[RE₉Mn₄Se₁₈] (RE = Ho–Lu)

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Redox and acidic properties of chalcogenido-substituted mixed-metal polyoxoanions: a DFT study of α-[PW₁₁O₃₉ME]⁴⁻ (M = Nb, Ta; E = O, S, Se)

Content Provider	Royal Society of Chemistry (RSC)
Author	Zhang, Ting Su, Zhong Min Wu, Cai Xia Yan, Li Kai
Copyright Year	2015
Abstract	The redox and acidic properties of α-Keggin anions [PW11O39ME]4− (M = Nb, Ta; E = O, S, Se) have been investigated by using the density functional theory (DFT) method. The calculated results for the studied clusters are consistent with the hypothesis that the substitution of one O atom by S or Se atoms in polyoxometalates (POMs) modifies the relative energy of the lowest unoccupied molecular orbital, inducing slight changes in the redox properties of POMs. The electronic structures and reduction energies of [PW11O39ME]4− (M = Nb, Ta; E = O, S, Se) confirm that the substitution of one O atom by S and Se atoms in POMs enhances the redox properties, which is in good agreement with the cyclic voltammetry characterization of α-[PW11NbO40]4− and α-[PW11NbSO39]4−. The bonding energies for adding the first proton to the anions and for ammonia coordination to the protonated α-[PW11O39NbE]4− (E = O, S, Se) were simulated to study the basicity of external oxygen sites and the acidity. The results show that the protonation energy becomes more positive after substitution by S and Se, indicating that the substitution enhances the acidity of POMs. The adsorption energy of ammonia in the case of α-[PW11O39NbE]4− (E = S, Se) is more negative than that of α-[PW11O40NbO]4−, which also provides the same result as mentioned above.
Starting Page	246
Ending Page	253
Page Count	8
File Format	HTM / HTML PDF
ISSN	20521553
Volume Number	2
Issue Number	3
Journal	Inorganic Chemistry Frontiers
DOI	10.1039/c4qi00158c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Redox Density functional theory Molecular orbital Cyclic voltammetry Proton Ammonia Oxygen Adsorption
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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Redox and acidic properties of chalcogenido-substituted mixed-metal polyoxoanions: a DFT study of α-[PW₁₁O₃₉ME]⁴⁻ (M = Nb, Ta; E = O, S, Se)

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Redox and acidic properties of chalcogenido-substituted mixed-metal polyoxoanions: a DFT study of α-[PW11O39ME]4− (M = Nb, Ta; E = O, S, Se)

Redox and acidic properties of chalcogenido-substituted mixed-metal polyoxoanions: a DFT study of α-[PW₁₁O₃₉ME]⁴⁻ (M = Nb, Ta; E = O, S, Se)