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THESIS

presented by

Xiao XU

in order to obtain the

GRADE DE DOCTEUR

Speciality : Physical Chemistry

Laboratory:

Structure Propriétés Modélisations des Solides (UMR 8580 CNRS) Experimental and theoretical charge density analysis of functionalized polyoxovanadates: toward a better understanding of chemical bonding and chemical reactivity

Oral defense to be held 30th March 2015

14h30, Bâtiment Dumas, C211

Jury: Pr. Jean-Pierre DJUKIC Université de Strasbourg, Strasbourg, France, referee Pr. Christian JELSCH Université de Lorraine, Nancy, France, referee Pr. Françoise DUMAS Université Paris Sud, Châtenay-Malabry, France, examiner Pr. Carlo GATTI Università di Milano, Milano, Italy, examiner Pr. Jean-Michel GILLET Centrale Supelec, Châtenay-Malabry, France, examiner Dr. Nada BOSNJAKOVIC-PAVLOVIC University of Belgrade, Belgrade, Serbia, examiner Pr. Anne SPASOJEVIC de BIRE Centrale Supelec, Châtenay-Malabry, France, Supervisor Pr. Nour-Eddine GHERMANI Université Paris Sud, Châtenay-Malabry, France, Co-Supervisor

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. Key words: Crystallography, charge density, functionalized hexavanadate, chemical bonding, chemical reactivity

ACKNOWLEDGMENTS

I would like to thank all the people who made this thesis possible and an unforgettable experience for me. First of all, it is my great pleasure to express my sincere thanks and deepest sense of gratitude to my supervisor, $QQH6SDVRMHYLquotesdbs_dbs18.pdfusesText_24

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