Density Functional Theory and ab Initio Study of Electronic and Electrochemistry Properties of the Tetranuclear Sandwich Complex [FeIII4(H2O)2(PW9O34)2]6-
Inorganic Chemistry2007Vol. 46(10), pp. 4022–4027
Citations Over TimeTop 10% of 2007 papers
Susanna Romo, Jorge A. Fernández, Joan Miquel Maestre, Bineta Keita, L. Nadjo, Coen de Graaf, Josep M. Poblet
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.
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