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Protonation state of the macrocyclic {HnP8W48O184} anion by modeling of 183W NMR chemical shifts

Abstract

Semi-empirical approach based on the partial charge formalism has been used to calculate 183W NMR chemical shifts in polyoxotungstates (POTs). Good consistency between calculations and experimental measurements allowed determining the main effective parameters for modeling the electronic state of the {WVIO6} centers. As the three 183W NMR chemical shifts of the {P8W48O184} macrocycle exhibit strong pH dependence, partial charge model calculations have been carried out for the investigation of the protonation of the metal-oxo framework. Furthermore, these calculations highlight the effect of the embedded potassium ions within the internal cavity. In this work, NMR parameters were computed using PACHA software, distinguishing and assigning 183W NMR resonances.

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Publication details

The article was received on 20 Mar 2017, accepted on 23 May 2017 and first published on 24 May 2017


Article type: Paper
DOI: 10.1039/C7NJ00915A
Citation: New J. Chem., 2017, Accepted Manuscript
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    Protonation state of the macrocyclic {HnP8W48O184} anion by modeling of 183W NMR chemical shifts

    M. Haouas, M. Diab, M. A. Moussawi, E. Cadot, S. Floquet, M. Henry and F. Taulelle, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ00915A

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