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Updated: May 29, 2026

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
Published on: December 1, 2020
Crystallography aided by atomic core-level binding energies: proton transfer versus hydrogen bonding in organic
Joanna S Stevens1, Stephen J Byard, Colin C Seaton
1School of Chemical Engineering and Analytical Science, The University of Manchester, UK.
Abstract:
Ionic bond or hydrogen bridge? Brønsted proton transfer to nitrogen acceptors in organic crystals causes strong N1s core-level binding energy shifts. A study of 15 organic cocrystal and salt systems shows that standard X-ray photoelectron spectroscopy (XPS) can be used as a complementary method to X-ray crystallography for distinguishing proton transfer from H-bonding in organic condensed matter.
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