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Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)

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Abstract

Polyoxometalates (POMs) are widely used complexes in catalytic reactions owing to their redox properties. We have carried out a theoretical study of these molecules using density functional theory (DFT) in the gas phase and in solution. We focused our investigation on geometrical parameters, global and local reactivity descriptors, and redox and thermodynamic properties. The aim of this study is to determine the most reactive site within the POM and to define the most reactive POM among the nine proposed structures. The present work shows that the global reactivity descriptors and Fukui function for electrophilic and nucleophilic attacks have a higher correlation with the fragments constituting the POM; furthermore, the solvent effect is very noticeable in the evaluation of the different properties.

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Authors and Affiliations

  1. Laboratoire de Chimie Théorique Computationnelle et Photonique, Faculté de Chimie, Université des Sciences et de la Technologie Houari-Boumédiène (USTHB), El Alia, BP32, Algiers, 16111, Algeria

    Ikram Nour el Hoda Guermi & Amar Saal

  2. Laboratoire de Chimie Appliquée et de Génie Chimique, Faculté des Sciences, Université Mouloud Mammeri (UMMTO), Tizi-Ouzou, 15000, Algeria

    Amar Saal

Authors
  1. Ikram Nour el Hoda Guermi
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  2. Amar Saal
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Contributions

Ikram Nour El Hoda Guermi has contributed in the calculation realization and the results interpretations as well as the writing of this manuscript.

Amar Saal has helped with the results interpretations and the correction of the manuscript.

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Correspondence to Ikram Nour el Hoda Guermi.

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Guermi, I.N., Saal, A. Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM). Struct Chem 34, 1231–1240 (2023). https://doi.org/10.1007/s11224-022-02088-7

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  • DOI: https://doi.org/10.1007/s11224-022-02088-7

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