Consistent characterization of the electronic ground state of iron(<scp>ii</scp>) phthalocyanine from valence and core–shell electron spectroscopy - Archive ouverte HAL Access content directly
Journal Articles Physical Chemistry Chemical Physics Year : 2021

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

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 3 E g and that the ligand-to-metal charge transfer has a large influence on the spectra.
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Dates and versions

hal-03811664 , version 1 (21-10-2022)

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Jonathan Laurent, John Bozek, Marc Briant, Pierre Çarçabal, Denis Cubaynes, et al.. Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy. Physical Chemistry Chemical Physics, 2021, 24, pp.2656 - 2663. ⟨10.1039/d1cp04845g⟩. ⟨hal-03811664⟩
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