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Current trends in the computational modelling of polyoxometalates

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Abstract

Computational chemistry applied to the study of polyoxometalates has achieved its maturity in the last years. During two decades, important advances have been made using theoretical tools in the comprehension and interpretation of many relevant issues. In the present mini-review, we want to stress that different techniques have been incorporated to the routine of computation: from the very first Hartree–Fock LCAO-SCF calculation on the decavanadate anion, followed by numerous density functional theory–based studies on increasingly complex systems, also applying correlated ab initio techniques for magnetism and, more recently, using molecular dynamics to analyse properties in liquid media, the information provided by computational chemistry gets more and more relevant.

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Acknowledgments

Research supported by the MICINN of Spain (CTQ2008-06549-C02-01/BQU and CTQ2008-06549-C02-02/BQU and Consolider Ingenio 2010 CSD2006-0003), the Generalitat de Catalunya (2005SGR00715, 2009SGR-00462 and XRQTC) and the ICIQ Foundation. Computer resources provided by the BSC-CNS. P.M. thanks the Generalitat de Catalunya for a FI fellowship (2009FIC00026). A.R.F. and X.L. thank the Ramón y Cajal program (RYC-2005-002572 and RYC-2008-02493).

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Authors and Affiliations

  1. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo s/n, 43007, Tarragona, Spain

    Xavier López, Jorge J. Carbó, Antonio Rodríguez-Fortea, Carles Bo & Josep M. Poblet

  2. Institut Català d’Investigació Química (ICIQ), Av. Països Catalans 16, 43007, Tarragona, Spain

    Pere Miró & Carles Bo

Authors
  1. Xavier López
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  2. Pere Miró
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  3. Jorge J. Carbó
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  4. Antonio Rodríguez-Fortea
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  5. Carles Bo
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  6. Josep M. Poblet
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Corresponding authors

Correspondence to Carles Bo or Josep M. Poblet.

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Published as part of the special issue celebrating theoretical and computational chemistry in Spain.

Dedicated to the memory of Marie-Madeleine Rohmer (1946–2010).

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López, X., Miró, P., Carbó, J.J. et al. Current trends in the computational modelling of polyoxometalates. Theor Chem Acc 128, 393–404 (2011). https://doi.org/10.1007/s00214-010-0820-9

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