Discrete polynuclear aggregates of oxygen and early transition metals in their highest oxidation states form the so-called polyoxometalates (POMs), or polyoxoanions. The discovery of the first POM is attributed to Berzelius, who in 1826 reported the chemistry of compounds formed when phosphate and arsenate were mixed with molybdic acid. Almost two centuries later, countless structures have been reported, ranging from the domain of relatively few atoms to the nanoworld. With the exception of the rare gases, almost all atoms of the periodic table have been included in some POM framework. Because of the anionic nature POMs are unstable in gas phase, but in solution they can be reduced many times without hardly change their structure. These two properties have proven to be valuable in fields such as homogeneous and heterogeneous catalysis, material science, medicine, analytical chemistry, etc. During last two decades significant progress has been done in the computational modelling of these complex anionic systems.

The course will introduce the student to some of the most recent developments in the science of POMs and to their computational modelling, including the effects of the solvent and counterions in the stabilization and redox properties, the nucleation mechanisms in aqueous solution and the study of the magnetic and catalytical properties.

Josep Maria Poblet
Departament de Química Física i Inorgànica
Facultat de Química, Universitat Rovira i Virgili
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Speakers:

Leroy Cronin
Department of Chemistry, University of Glasgow, UK
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Josep M. Poblet
Departament de Química Física I Inorgànica, Universitat Rovira i Virgili, Tarragona, Spain
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Carles Bo
Institut Català de Investigacions Químiques, Tarragona
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Modesto Clemente-Juan
Instituto de Ciencia Molecular, Universidad de Valencia, Spain
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Nicolas Suad
Université Paul Sabatier, Toulousse, França
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Antonio Rodríguez-Fortea
Department de Química Física i Inorgànica, Universitat Rovira i Virgili, Tarragona
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Jordi .J. Carbo
Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Tarragona, Spain
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PROGRAM

Download slides (members only)

9:30- Synthesis of Polyoxometalates from small to gigantic cluster, Leroy Cronin, Glasgow University

10:30- Structural characterisation of clusters using crystallography and mass spectrometry, Leroy Cronin, Glasgow University

11:30 Coffee-Break

12:00- Electronic, Structural and Redox Properties of Polyoxometalates, Josep M. Poblet, Universitat Rovira i Virgili, Tarragona

13:00- Molecular Simulations of Metal-Oxide Nano-clusters: Achievements and Challenges, Carles Bo, ICIQ, Tarragona

14:00 Lunch

15:30- Magnetic Properties I, Modesto Clemente-Juan, Universidad de Valencia

16:30- Magnetic Properties II, An ab initio approach, Nicolas Suad, Université Paul Sabatier

17:30- Coffee-Break

18:00- Growing Mechanism of Polyoxotungstates. A Metadynamics Approach, Antonio Rodríguez-Fortea, Universitat Rovira i Virgili, Tarragona

19:00- Catalytical Properties of Transition Metal Derivatives of Polyoxometalates. A Computational Approach, J.J. Carbó. Universitat Rovira i Virgili, Tarragona