Consistent characterization of the electronic ground state of iron(II) phthalocyanine from valence and core-shell
Jonathan Laurent1, John Bozek2, Marc Briant3
1Université Paris-Saclay, Institut des Sciences Moléculaires d'Orsay ISMO, UMR CNRS 8214, F-91405 Orsay, France. gildas.goldsztejn@universite-paris-saclay.fr.
Abstract:
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 3Eg and that the ligand-to-metal charge transfer has a large influence on the spectra.
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