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Journal Article

Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction

MPS-Authors
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Römelt,  Christina
Research Department Schlögl, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Song,  Jinshuai
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;
Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences;

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Tarrago,  Maxime
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Rees,  Julian A.
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;
Department of Chemistry, University of Washington;

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van Gastel,  Maurice
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Weyhermüller,  Thomas
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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DeBeer,  Serena
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;
Department of Chemistry and Chemical Biology, Cornell University;

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Bill,  Eckhard
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Ye,  Shengfa
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Römelt, C., Song, J., Tarrago, M., Rees, J. A., van Gastel, M., Weyhermüller, T., et al. (2017). Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction. Inorganic Chemistry, 56(8), 4745-4750. doi:10.1021/acs.inorgchem.7b00401.


Cite as: https://hdl.handle.net/21.11116/0000-0007-713C-7
Abstract
Iron porphyrins can act as potent electrocatalysts for CO2 functionalization. The catalytically active species has been proposed to be a formal Fe(0) porphyrin complex, [Fe(TPP)]2– (TPP = tetraphenylporphyrin), generated by two-electron reduction of [FeII(TPP)]. Our combined spectroscopic and computational investigations reveal that the reduction is ligand-centered and that [Fe(TPP)]2– is best formulated as an intermediate-spin Fe(II) center that is antiferromagnetically coupled to a porphyrin diradical anion, yielding an overall singlet ground state. As such, [Fe(TPP)]2– contains two readily accessible electrons, setting the stage for CO2 reduction.