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Romo S, Fernández JA, Maestre JM, et al. Density functional theory and ab initio study of electronic and electrochemistry properties of the tetranuclear sandwich complex [FeIII4(H2O)2(PW9O34)2]6-. Inorg Chem. 2007;46(10):4022-7doi: 10.1021/ic062030u.
Romo, S., Fernández, J. A., Maestre, J. M., Keita, B., Nadjo, L., de Graaf, C., & Poblet, J. M. (2007). Density functional theory and ab initio study of electronic and electrochemistry properties of the tetranuclear sandwich complex [FeIII4(H2O)2(PW9O34)2]6-. Inorganic chemistry, 46(10), 4022-7. https://doi.org/10.1021/ic062030u
Romo, Susanna, et al. "Density functional theory and ab initio study of electronic and electrochemistry properties of the tetranuclear sandwich complex [FeIII4(H2O)2(PW9O34)2]6-." Inorganic chemistry vol. 46,10 (2007): 4022-7. doi: https://doi.org/10.1021/ic062030u
Romo S, Fernández JA, Maestre JM, Keita B, Nadjo L, de Graaf C, Poblet JM. Density functional theory and ab initio study of electronic and electrochemistry properties of the tetranuclear sandwich complex [FeIII4(H2O)2(PW9O34)2]6-. Inorg Chem. 2007 May 14;46(10):4022-7. doi: 10.1021/ic062030u. Epub 2007 Apr 21. PMID: 17447755.
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Inorg Chem. 2007 May 14;46(10):4022-7. doi: 10.1021/ic062030u. Epub 2007 Apr 21.

Density functional theory and ab initio study of electronic and electrochemistry properties of the tetranuclear sandwich complex [FeIII4(H2O)2(PW9O34)2]6-.

Inorganic chemistry

Susanna Romo, Jorge A Fernández, Joan Miquel Maestre, Bineta Keita, Louis Nadjo, Coen de Graaf, Josep M Poblet

Affiliations

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

PMID: 17447755 DOI: 10.1021/ic062030u

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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