Open this publication in new window or tab >>Deutsch Elektronen Synchrotron DESY, DE-22607 Hamburg, Germany..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Chemical and Bio-Molecular Physics.
Univ Vienna, Dept Phys Chem, A-1090 Vienna, Austria..
Helmholtz Zentrum Berlin Mat & Energie, Abt Hochempfindl Rontgenspektroskopie, DE-12489 Berlin, Germany.;Tech Univ Berlin, Inst Opt & Atomare Phys, DE-10623 Berlin, Germany..
Helmholtz Zentrum Berlin Mat & Energie, Abt Hochempfindl Rontgenspektroskopie, DE-12489 Berlin, Germany.;Albert Ludwigs Univ Freiburg, Phys Inst, DE-79104 Freiburg, Germany..
Helmholtz Zentrum Berlin Mat & Energie, Abt Hochempfindl Rontgenspektroskopie, DE-12489 Berlin, Germany..
Helmholtz Zentrum Berlin Mat & Energie, Abt Hochempfindl Rontgenspektroskopie, DE-12489 Berlin, Germany..
Helmholtz Zentrum Berlin Mat & Energie, Abt Hochempfindl Rontgenspektroskopie, DE-12489 Berlin, Germany.;Albert Ludwigs Univ Freiburg, Phys Inst, DE-79104 Freiburg, Germany..
Albert Ludwigs Univ Freiburg, Phys Inst, DE-79104 Freiburg, Germany..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Univ Oulu, Fac Sci, Nano & Mol Syst Res Unit, Oulu 90570, Finland..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Deutsch Elektronen Synchrotron DESY, Ctr Free Electron Laser Sci, DE-22607 Hamburg, Germany..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Helmholtz Zentrum Berlin Mat & Energie, Abt Hochempfindl Rontgenspektroskopie, DE-12489 Berlin, Germany.;Lund Univ, Dept Phys, SE-22100 Lund, Sweden.;Uppsala Univ, Dept Chem, Angstrom Lab, SE-75121 Uppsala, Sweden..
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2022 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 126, no 9, p. 1496-1503Article in journal (Refereed) Published
Abstract [en]
We demonstrate site-specific X-ray induced fragmentation across the sulfur L-edge of protonated cystine, the dimer of the amino acid cysteine. Ion yield NEXAFS were performed in the gas phase using electrospray ionization (ESI) in combination with an ion trap. The interpretation of the sulfur Ledge NEXAFS spectrum is supported by Restricted Open-Shell Configuration Interaction (ROCIS) calculations. The fragmentation pathway of triply charged cystine ions was modeled by Molecular Dynamics (MD) simulations. We have deduced a possible pathway of fragmentation upon excitation and ionization of S 2p electrons. The disulfide bridge breaks for resonant excitation at lower photon energies but remains intact upon higher energy resonant excitation and upon ionization of S 2p. The larger fragments initially formed subsequently break into smaller fragments.
Place, publisher, year, edition, pages
American Chemical Society (ACS)American Chemical Society (ACS), 2022
National Category
Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-470959 (URN)10.1021/acs.jpca.1c10158 (DOI)000768687200004 ()35213156 (PubMedID)
Funder
Swedish Research Council, 2018-00740Swedish Research Council, 637-2014-6929Swedish Research Council, VR 2017-04162EU, Horizon 2020, 847693
2022-04-012022-04-012024-01-15Bibliographically approved