title: Density functional theory and ab initio study of electronic and electrochemistry properties of the tetranuclear sandwich complex [FeIII4(H2O)2(PW9O34)2]6-.
abstract: Quantum chemistry calculations have been performed to unravel the electronic and electrochemical properties of a FeIII-sandwich polyoxometalate. Using a combination of methods, it is shown that in these clusters the first reduction occurs in the so-called external Fe, which is bonded to a water ligand. Calculations also show that the electron reductions are coupled with protonation processes, in full agreement with existing experimental results.
authors: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel.lí Domingo s/n, 43007 Tarragona, Spain.
authors: Susanna
authors: S
authors: Romo
authors: Jorge A
authors: JA
authors: Fernández
authors: Joan Miquel
authors: JM
authors: Maestre
authors: Bineta
authors: B
authors: Keita
authors: Louis
authors: L
authors: Nadjo
authors: Coen
authors: C
authors: de Graaf
authors: Josep M
authors: JM
authors: Poblet