Abstract
The first attempts of computational modeling of polyoxometalates (POMs) started about 20 years ago and focused on the structural properties of POMs. The spectacular progress of computational chemistry in the past decade has also allowed the reactivity of these very large anions to be addressed. This chapter reviews the most relevant theoretical studies published on the reactivity of POMs. The electronic properties of typical anions are analyzed, and the ability of POMs with vacancies to act as multidentate ligands is described. The relative basicity of oxygen sites is discussed next, and a wide section is devoted to acid catalysis and catalytic oxidations. Finally, the recent theoretical studies on water splitting are discussed.
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