Abstract
AbstractRecent experimental data from us and others indicate formation of Fe(0) complexes of biologically relevant systems, which may be involved in carbon dioxide reduction to CO. Here, density functional theory results are presented in heme Fe(0) models (relevant for proteins such as hemoglobin and peroxidases), including adducts with carbonate/CO2 and CO. The electronic structures of such formally Fe(0) complexes are found to involve descriptions ranging from clear Fe(II) (with the extra two electrons residing on the ligands) to an Fe(0) state proposed for an unprecedented Fe(0)CO2 adduct. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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