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

文献情報

出版日 2021-12-30

DOI 10.1039/D1CP04845G

インパクトファクター 3.676

著者

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

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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