title: Electronic structure of hemin in solution studied by resonant X-ray emission spectroscopy and electronic structure calculations.
abstract: Resonant inelastic X-ray scattering spectra at the iron L-edge from hemin in dimethyl sulfoxide liquid solution are reported. Our experiments, which are interpreted with the help of electronic structure calculations, support earlier assignments of hemin-solvent interactions, including the iron spin state and the role of the chloride ligand obtained from a total fluorescence yield study. The analysis of the explicit radiative relaxation channels of 2p core-level excited iron, explored in the present work, allows for a rather quantitative assignment of the orbitals involved in the excitation-deexcitation process of the core-excited hemin in solution. We specifically distinguish between contributions of partially and fully occupied valence orbitals to the broad X-ray emission band. In addition, our calculations reveal a detailed picture of the character of these orbitals.
authors: Joint Laboratory for Ultrafast Dynamics in Solutions and at Interfaces (JULiq), Helmholtz-Zentrum Berlin für Materialien und Energie , Albert-Einstein-Strasse 15, 12489 Berlin, Germany.
authors: Kaan
authors: K
authors: Atak
authors: Ronny
authors: R
authors: Golnak
authors: Jie
authors: J
authors: Xiao
authors: Edlira
authors: E
authors: Suljoti
authors: Mika
authors: M
authors: Pflüger
authors: Tim
authors: T
authors: Brandenburg
authors: Bernd
authors: B
authors: Winter
authors: Emad F
authors: EF
authors: Aziz
mesh_terms: D002712:Chlorides / Q000737:chemistry; D004583:Electrons; D005296:Ferrous Compounds / Q000737:chemistry; D006427:Hemin / Q000737:chemistry* / Q000378:metabolism; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry; D013052:Spectrometry, X-Ray Emission
chemical_list: D002712:Chlorides; D005296:Ferrous Compounds; D012996:Solutions; D006427:Hemin