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  Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry

Römelt, C., Ye, S., Bill, E., Weyhermüller, T., van Gastel, M., & Neese, F. (2018). Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry. Inorganic Chemistry, 57(4), 2141-2148. doi:10.1021/acs.inorgchem.7b03018.

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Genre: Journal Article

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 Creators:
Römelt, Christina1, Author           
Ye, Shengfa2, Author           
Bill, Eckhard2, Author           
Weyhermüller, Thomas2, Author           
van Gastel, Maurice2, Author           
Neese, Frank2, 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              

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 Abstract: Iron tetraphenylporphyrins are prime candidates as catalysts for CO2 reduction. Yet, even after 40 years of research, fundamental questions about the electronic structure of their reduced states remain, in particular as to whether the reducing equivalents are stored at the iron center or at the porphyrin ligand. In this contribution, we address this question by a combination of resonance Raman spectroscopy and quantum chemistry. Analysis of the data allows for an unequivocal identification of the porphyrin as the redox active moiety. Additionally, determination of the spin state of iron is possible by comparing the characteristic shifts of spin and oxidation-state-sensitive marker bands in the Raman spectrum with calculations of planar porphyrin model structures.

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Language(s): eng - English
 Dates: 2018-01-312018-02-19
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.inorgchem.7b03018
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
 Creator(s):
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 57 (4) Sequence Number: - Start / End Page: 2141 - 2148 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669