title: Intermolecular bonding of hemin in solution and in solid state probed by N K-edge X-ray spectroscopies.
abstract: X-ray absorption/emission spectroscopy (XAS/XES) at the N K-edge of iron protoporphyrin IX chloride (FePPIX-Cl, or hemin) has been carried out for dissolved monomers in DMSO, dimers in water and for the solid state. This sequence of samples permits identification of characteristic spectral features associated with the hemin intermolecular bonding. These characteristic features are further analyzed and understood at the molecular orbital (MO) level based on the DFT calculations.
authors.affiliation: Joint Ultrafast Dynamics Lab in Solutions and at Interfaces (JULiq), Institute of Methods for Material Development, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, D-12489 Berlin, Germany. jie.xiao@helmholtz-berlin.de emad.aziz@helmholtz-berlin.de and Fachbereich Chemie, Freie Universität Berlin, Takustrasse 3, D-14195 Berlin, Germany.
authors.forename: Ronny
authors.initials: R
authors.lastname: Golnak
authors.affiliation: Joint Ultrafast Dynamics Lab in Solutions and at Interfaces (JULiq), Institute of Methods for Material Development, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, D-12489 Berlin, Germany. jie.xiao@helmholtz-berlin.de emad.aziz@helmholtz-berlin.de.
authors.forename: Jie
authors.initials: J
authors.lastname: Xiao
authors.affiliation: Joint Ultrafast Dynamics Lab in Solutions and at Interfaces (JULiq), Institute of Methods for Material Development, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, D-12489 Berlin, Germany. jie.xiao@helmholtz-berlin.de emad.aziz@helmholtz-berlin.de and Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany.
authors.forename: Kaan
authors.initials: K
authors.lastname: Atak
authors.affiliation: School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.
authors.forename: Joanna S
authors.initials: JS
authors.lastname: Stevens
authors.affiliation: School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester M13 9PL, UK.
authors.forename: Adrian
authors.initials: A
authors.lastname: Gainar
authors.affiliation: School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, UK and DIAMOND Light Source Ltd, Harwell Science and Innovation Campus, Chilton, Didcot OX11 0DE, UK.
authors.forename: Sven L M
authors.initials: SL
authors.lastname: Schroeder
authors.affiliation: Joint Ultrafast Dynamics Lab in Solutions and at Interfaces (JULiq), Institute of Methods for Material Development, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, D-12489 Berlin, Germany. jie.xiao@helmholtz-berlin.de emad.aziz@helmholtz-berlin.de and Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany.
authors.forename: Emad F
authors.initials: EF
authors.lastname: Aziz
mesh_terms: D000818:Animals; D002417:Cattle; D019281:Dimerization; D004121:Dimethyl Sulfoxide / Q000737:chemistry; D006427:Hemin / Q000737:chemistry*; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry*; D014867:Water / Q000737:chemistry; D056928:X-Ray Absorption Spectroscopy
chemical_list: D012996:Solutions; D014867:Water; D006427:Hemin; D004121:Dimethyl Sulfoxide