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, Christina; Ye, Shengfa; Bill, Eckhard; Weyhermüller, Thomas; van Gastel, Maurice; Neese, Frank

doi:10.1021/acs.inorgchem.7b03018

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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

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Römelt, Christina
Research Department Schlögl, 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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Bill, Eckhard
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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van Gastel, Maurice
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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Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0007-6F40-5

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.