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Application of Hirshfeld surfaces, semiempirical calculations and molecular dynamics analysis to study the intermolecular interactions, reactivity and dynamics of two polyoxometalate compounds

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Abstract

A large study of the theoretical properties was reported in this work. The Hirshfeld surfaces analysis has confirmed that the intermolecular interactions in the crystal packing of K5[HP2Mo5O23]·10H2O (1) and [C7H7N2]2[H2P2Mo5O23]0.5·3.5H2O (2) compounds has been dominated by hydrogen bonding which makes the hydrogen atoms of polyanions, water molecules and organic cations play the most important role in the stability of crystal structures. Applying semiempirical calculations on the compounds, we get information about their reactivity. In this context, several discussions concerning the frontier molecular orbital, electron density, molecular electrostatic potential, thermodynamic properties and local ionization potential have been mentioned. Also, the molecular dynamics analysis performed on the compounds structures allows us to study the dynamics of this type of compounds.

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Acknowledgements

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, Faculté des Sciences Monastir, Université de Monastir, 5000, Monastir, Tunisia

    Ali Harchani & 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. Application of Hirshfeld surfaces, semiempirical calculations and molecular dynamics analysis to study the intermolecular interactions, reactivity and dynamics of two polyoxometalate compounds. Theor Chem Acc 137, 90 (2018). https://doi.org/10.1007/s00214-018-2279-z

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  • DOI: https://doi.org/10.1007/s00214-018-2279-z

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