title: Iron-Molybdenum Electron Delocalization in Substituted Keggin Polyoxoanions.
abstract: The quantum-chemical DFT calculations of fragments of molybdophosphoric Keggin polyoxoanion and its iron-substituted derivative are performed. It is shown that fragment calculations reproduce well local geometry and charge distribution in the whole polyoxoanion. It is found that the equilibrium Fe(II) + Mo(VI) <--> Fe(III) + Mo(V) can be realized in iron-substituted Keggin polyoxoanions. It gives an interesting example of participation of heteroatoms in polyoxoanion addenda in the electron delocalization processes.
authors.affiliation: Institut de Recherches sur la Catalyse, UPR 5401 CNRS, 2, avenue Albert Einstein, 69626 Villeurbanne Cedex, France, and Ecole Normale Supérieure de Lyon, Laboratoire de Chimie Théorique, 46, allée d'Italie, 69364 Lyon Cedex 07, France.
authors.forename: Hélène
authors.initials: H
authors.lastname: Duclusaud
authors.forename: Serguei A.
authors.initials: SA
authors.lastname: Borshch