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

Jonathan Laurent; John Bozek; Marc Briant; Pierre Çarçabal; Denis Cubaynes; Aleksandar Milosavljević; Ralph Püttner; Niloufar Shafizadeh; Marc Simon; Benoît Soep; Gildas Goldsztejn

doi:10.1039/D1CP04845G

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

Jonathan Laurent,^a John Bozek,

^b Marc Briant,

^c Pierre Çarçabal,

^a Denis Cubaynes,^a Aleksandar Milosavljević,

^b Ralph Püttner,

^d Niloufar Shafizadeh,

^a Marc Simon,

^e Benoît Soep

^a and Gildas Goldsztejn

*^a

Author affiliations

* Corresponding authors

^a Université Paris-Saclay, Institut des Sciences Moléculaires d'Orsay ISMO, UMR CNRS 8214, F-91405 Orsay, France
E-mail: gildas.goldsztejn@universite-paris-saclay.fr

^b L'Orme des Merisiers, Synchrotron SOLEIL, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex, France

^c Université Paris-Saclay, CEA, CNRS, LIDYL, 91191 Gif-sur-Yvette, France

^d Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany

^e Sorbonne Université, CNRS, Laboratoire de Chimie Physique-Matière et Rayonnement, LCPMR, F-75005 Paris Cedex 05, France

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 ³E_g and that the ligand-to-metal charge transfer has a large influence on the spectra.

Physical Chemistry Chemical Physics

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

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

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