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Experimental and theoretical charge density analysis of functionalized polyoxovanadates : toward a better understanding of chemical bonding and chemical reactivity

Abstract : The functionalized polyoxovanadates (POVs) exhibit nanoscale superoctahedral cluster-core structures, fascinating electronic and magnetic properties, various thermodynamically stable redox isomers, and potential catalytic capabilities. Among of the various properties, we are interested in the charge transfer and fluorescent properties. However, understanding such a charge transfer behavior and fluorescence mechanism of these functionalized hexavanadates is still a formidable challenge.High resolution X-ray crystallography allows the analysis of the electronic and topological properties, and provides a method to study the chemical bonding and chemical reactivity based on charge density and the electrostatic properties determination. Experimental and theoretical charge density analysis of functionalized polyoxovanadates has been carried out and the related properties have been discussed at the atomic level.In this manuscript, we present the results of: i) experimental charge density and related electronic and topological properties of two functionalized hexavanadates (V6), [(C4H9)4N]2[V6O13{(OCH2)3CCH2OCCH2CH3}2] (V6-C3) and Na2[V6O13{(OCH2)3CCH2OH}2]·3.5H2O (V6OH); ii) theoretical calculations on a series of functionalized V6 compounds, and decavanadate (V10). The chemical information from charge density analysis is used for a better understanding of the charge density distribution, charge transfer, fluorescent properties, functionalization behavior, and biological activities.
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Xiao Xu. Experimental and theoretical charge density analysis of functionalized polyoxovanadates : toward a better understanding of chemical bonding and chemical reactivity. Other. Ecole Centrale Paris, 2015. English. ⟨NNT : 2015ECAP0026⟩. ⟨tel-01181264⟩

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