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Computational Methods: Heteropolyoxoanions

  1. Josep M. Poblet,
  2. Xavier López

Published Online: 15 DEC 2011

DOI: 10.1002/9781119951438.eibc0395

Encyclopedia of Inorganic and Bioinorganic Chemistry

Encyclopedia of Inorganic and Bioinorganic Chemistry

How to Cite

Poblet, J. M. and López, X. 2011. Computational Methods: Heteropolyoxoanions. Encyclopedia of Inorganic and Bioinorganic Chemistry. .

Author Information

  1. Universitat Rovira i Virgili, Tarragona, Spain

Publication History

  1. Published Online: 15 DEC 2011


Possibly no other class of organic or inorganic compounds displays more versatility than polyoxometalates (POMs) (or polyoxoanions) with respect to electronic and molecular structures, properties, and applications. POMs attract the attention of scientists from many fields, such as catalysis, materials science, and medicine. More recently, POMs have also attracted the interest of computational chemists. This article describes some of the most relevant electronic properties for several of the most representative heteropolyoxoanions, such as the so-called Keggin [XM12O40]n, Dawson [X2M18O62]m, and Preyssler [XP5W30O110]q anions. Density functional theory (DFT) methods have proven to be useful for the rationalization of many properties of POMs. In this article we illustrate some of them, often using the simple language of molecular orbitals.


  • polyoxometalates;
  • heteropolyanions;
  • tungstates;
  • molybdates;
  • electronic structure;
  • isomerism;
  • redox chemistry;
  • DFT;
  • computational chemistry