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

Christina Römelt | Zendy; Jinshuai Song | Zendy; Maxime Tarrago | Zendy; Julian A. Rees | Zendy; Maurice van Gastel | Zendy; Thomas Weyhermüller | Zendy; Serena DeBeer | Zendy; Eckhard Bill | Zendy; Frank Neese | Zendy; Shengfa Ye | Zendy

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

Author(s) -

Christina Römelt,

Jinshuai Song,

Maxime Tarrago,

Julian A. Rees,

Maurice van Gastel,

Thomas Weyhermüller,

Serena DeBeer,

Eckhard Bill,

Frank Neese,

Shengfa Ye

Publication year - 2017

Publication title -

inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.348

H-Index - 233

eISSN - 1520-510X

pISSN - 0020-1669

DOI - 10.1021/acs.inorgchem.7b00401

Subject(s) - chemistry , porphyrin , diradical , tetraphenylporphyrin , singlet state , photochemistry , ligand (biochemistry) , reduction (mathematics) , ground state , combinatorial chemistry , excited state , biochemistry , physics , receptor , geometry , mathematics , quantum mechanics , nuclear physics

Iron porphyrins can act as potent electrocatalysts for CO 2 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 [Fe II (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 CO 2 reduction.

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