Consistent characterization of the electronic ground state of iron(II) phthalocyanine from valence and core-shell electron spectroscopy

We studied the iron(II) phthalocyanine molecule in the gas-phase. It is a complex transition organometallic compound, for which, the characterization of its electronic ground state is still debated more than 50 years after the first published study. Here, we show that to determine its electronic gro...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-01, Vol.24 (4), p.2656-2663
Main Authors: Laurent, Jonathan, Bozek, John, Briant, Marc, Çarçabal, Pierre, Cubaynes, Denis, Milosavljević, Aleksandar, Püttner, Ralph, Shafizadeh, Niloufar, Simon, Marc, Soep, Benoît, Goldsztejn, Gildas
Format: Article
Language:English
Subjects:
Charge transfer
Chemical Physics
Ground state
Iron
Organometallic compounds
Physics
Spectrum analysis
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Summary:We studied the iron(II) phthalocyanine molecule in the gas-phase. It is a complex transition organometallic compound, for which, the characterization of its electronic ground state is still debated more than 50 years after the first published study. Here, we show that to determine its electronic ground state, one needs a large corpus of data sets and a consistent theoretical methodology to simulate them. By simulating valence and core-shell electron spectra, we determined that the ground state is a and that the ligand-to-metal charge transfer has a large influence on the spectra.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp04845g