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Theoretical Study of a Hybrid Organic–Inorganic Heteropolyoxometalate Compound

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Abstract

Large study of theoretical calculations for the hybrid organic-inorganic heteropolyoxometalate (C6H8N)5[HAs2Mo6O26(H2O)]⋅3H2O (1) is reported. The results of theoretical studies, allowed analyzing electronic structure, polarity, electrophilic and nucleophilic reactivity of 1, as well as its flexibility and investigations of thermodynamic properties of 1 were performed. The molecular modelling shows a good reactivity for the compound. The system is an insulator and the high value of its dipole might indicate high polarity of compound. The thermodynamic properties showed a large difference between the variation of enthalpy, entropy and heat capacity energies.

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ACKNOWLEDGMENTS

This work was supported by the Ministry of Higher Education and Scientific Research of Tunisia.

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Authors and Affiliations

  1. Laboratoire de Matériaux, Cristallochimie et de Thermodynamique Appliquée, Université de Monastir, Faculté des Sciences Monastir, 5000, Monastir, Tunisia

    Ali Harchani

  2. Laboratoire de Matériaux, Cristallochimie et de Thermodynamique Appliquée, Université Tunis El Manar, Faculté des Sciences de Tunis, 2092, Tunis, Tunisie

    Amor Haddad

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  1. Ali Harchani
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  2. Amor Haddad
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Correspondence to Ali Harchani.

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Harchani, A., Haddad, A. Theoretical Study of a Hybrid Organic–Inorganic Heteropolyoxometalate Compound. Crystallogr. Rep. 66, 949–953 (2021). https://doi.org/10.1134/S1063774521060134

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  • DOI: https://doi.org/10.1134/S1063774521060134

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