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On the Origins of Core-Electron Chemical Shifts of Small Biomolecules in Aqueous Solution: Insights from Photoemission and ab Initio Calculations of Glycine(aq)

  • Niklas Ottosson
  • Knut J. Borve
  • Daniel Spangberg
  • Henrik Bergersen
  • Leif J. Saethre
  • Manfred Faubel
  • Wandared Pokapanich
  • Gunnar Öhrwall
  • E. Bjorneholm
  • Bernd Winter
Publiceringsår: 2011
Språk: Engelska
Sidor: 3120-3130
Publikation/Tidskrift/Serie: Journal of the American Chemical Society
Volym: 133
Nummer: 9
Dokumenttyp: Artikel i tidskrift
Förlag: The American Chemical Society


The local electronic structure of glycine in neutral, basic, and acidic aqueous solution is studied experimentally by X-ray photoelectron spectroscopy and theoretically by molecular dynamics simulations accompanied by first-principle electronic structure and spectrum calculations. Measured and computed nitrogen and carbon is binding energies are assigned to different local atomic environments, which are shown to be sensitive to the protonation/deprotonation of the amino and carboxyl functional groups at different pH values. We report the first accurate computation of core-level chemical shifts of an aqueous solute in various protonation states and explicitly show how the distributions of photoelectron binding energies (core-level peak widths) are related to the details of the hydrogen bond configurations, i.e. the geometries of the water solvation shell and the associated electronic screening. The comparison between the experiments and calculations further enables the separation of protonation-induced (covalent) and solvent-induced (electrostatic) screening contributions to the chemical shifts in the aqueous phase. The present core-level line shape analysis facilitates an accurate interpretation of photoelectron spectra from larger biomolecular solutes than glycine.


  • Natural Sciences
  • Physical Sciences


  • ISSN: 1520-5126

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