Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy. Issue 4 (14th January 2022)

• Record Type: Journal Article
• Authors: Laurent, Jonathan; Bozek, John; Briant, Marc; Çarçabal, Pierre; Cubaynes, Denis; Milosavljević, Aleksandar; Püttner, Ralph; Shafizadeh, Niloufar; Simon, Marc; Soep, Benoît; Goldsztejn, Gildas
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 4(2022)
• Page Start: 2656
• Page End: 2663
• Publication Date: 2022-01-14
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp04845g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We studied the iron(ii ) phthalocyanine molecule in the gas-phase and characterized its electronic ground-state through consistent corpus of experimental electronic spectra simulated by DFT and charge-transfer-multiplet calculations. 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.