Interaction of Low-Molecular Compounds with Nanoclusters: Thermodynamics, Relationship with Dielectric Permittivity and Polarizability of Molecules, Magic Numbers, Research Prospects

Остроушко, А. А.; Terziyan, T. V.; Rzhannikova, A. P.; Adamova, L. V.; Grzhegorzhevskii, K. V.; Tonkushina, M. O.

doi:10.1134/s0036024422060164

Cited by 1 publication

(2 citation statements)

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“…In addition to their multifaceted structures, polyoxometalates (POMs) are distinct molecular oxides of intermediate transition metals that exhibit excellent redox activities as well as exceptional electron and proton transport capabilities. [1][2][3] Substantially, they have been studied extensively due to their unique properties and potential applications in areas such as catalysis, electrochemistry, and materials science. In recent years, there have been numerous studies focused on the synthesis and characterization of various POMs.…”

Section: Introductionmentioning

confidence: 99%

“…Polyoxometalates (POMs) are inorganic clusters composed of metal oxo‐ions linked together by oxygen atoms. In addition to their multifaceted structures, polyoxometalates (POMs) are distinct molecular oxides of intermediate transition metals that exhibit excellent redox activities as well as exceptional electron and proton transport capabilities [1–3] . Substantially, they have been studied extensively due to their unique properties and potential applications in areas such as catalysis, electrochemistry, and materials science.…”

Section: Introductionmentioning

confidence: 99%

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Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Doust Mohammadi,

Abbas,

Louis

et al. 2023

ChemistrySelect

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This study explores intermolecular interactions between the polyoxometalate (POM) compound, decatungstate acid, and CX2O (X=H, F, Cl, and Br). Initial optimizations were conducted using the PBE0 and M06‐2X /Lanl2DZ level of theory, renowned for adsorption studies. Computational results revealed a notable sequential increase in binding affinity for reactive compounds on POM surfaces optimized with PBE0, TPSSH, M06‐2X, CAM‐B3LYP, and ωB97XD/Lanl2Dz methods. Interestingly, the findings indicated a high binding affinity between reactive compounds and POM surfaces, affirming M06‐2X functional suitability for studying decatungstate acid interactions. Additionally, adsorption energy (Eads) values were negative, indicating stable adsorption processes. Careful examination of quantum theory of atoms in molecules (QTAIM), natural charge calculations, and hybridization calculations unveiled impressive intermolecular interactions, with non‐covalent interactions (NCIs) revealing deep blue iso‐surfaces in (CH2O@POM) and (CF2O@POM) complexes, indicating significant electrostatic force of interaction and presence of hydrogen bond interactions, enhancing POM surface‘s gas interaction capacity and smooth sensing. The analyzed complexes displayed slight increases in HOMO‐LUMO energy gap compared to POM, with the order of increase as follows: CH2O@POM (0.0819 eV)>CF2O@POM (0.0772 eV)>CBr2O@POM (0.0747 eV)>CCl2O@POM (0.0705 eV), suggesting POM′s suitability as an adsorbent. The study‘s major findings reveal the effective adsorption of CBr2O and CH2O facilitated by hydrogen bond interactions on the POM surface, making decatungstate acid a potential adsorbent for removing polluting gases from the atmosphere.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Doust Mohammadi,

Abbas,

Louis

et al. 2023

ChemistrySelect

View full text Add to dashboard Cite

show abstract

Interaction of Low-Molecular Compounds with Nanoclusters: Thermodynamics, Relationship with Dielectric Permittivity and Polarizability of Molecules, Magic Numbers, Research Prospects

Cited by 1 publication

References 26 publications

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

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Interaction of Low-Molecular Compounds with Nanoclusters: Thermodynamics, Relationship with Dielectric Permittivity and Polarizability of Molecules, Magic Numbers, Research Prospects

Cited by 1 publication

References 26 publications

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

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Product

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Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)