Skip to Main content Skip to Navigation
New interface
Journal articles

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.
Document type :
Journal articles
Complete list of metadata

https://hal-cnrs.archives-ouvertes.fr/hal-03811664
Contributor : Pierre Carcabal Connect in order to contact the contributor
Submitted on : Friday, October 21, 2022 - 10:42:22 AM
Last modification on : Wednesday, November 9, 2022 - 4:40:29 PM

File

FePc_ground_state_revised.pdf
Files produced by the author(s)

Identifiers

Citation

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⟩

Share

Metrics

Record views

0

Files downloads

0