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

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.

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 Creators:
Römelt, Christina1, Author           
Song, Jinshuai2, 3, Author           
Tarrago, Maxime2, Author           
Rees, Julian A.2, 4, Author           
van Gastel, Maurice2, Author           
Weyhermüller, Thomas2, Author           
DeBeer, Serena2, 5, Author           
Bill, Eckhard2, Author           
Neese, Frank2, Author           
Ye, Shengfa2, Author           
Affiliations:
1Research Department Schlögl, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023874              
2Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              
3Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China, ou_persistent22              
4Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195-1700, United States, ou_persistent22              
5Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2017-04-052017-04-17
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.inorgchem.7b00401
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 56 (8) Sequence Number: - Start / End Page: 4745 - 4750 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669