Crystallography aided by atomic core-level binding energies: proton transfer versus hydrogen bonding in organic crystal structures

Joanna S Stevens; Stephen J Byard; Colin C Seaton; Ghazala Sadiq; Roger J Davey; Sven L M Schroeder

doi:10.1002/anie.201103981

Crystallography aided by atomic core-level binding energies: proton transfer versus hydrogen bonding in organic crystal structures

Angew Chem Int Ed Engl. 2011 Oct 10;50(42):9916-8. doi: 10.1002/anie.201103981. Epub 2011 Sep 16.

Authors

Joanna S Stevens¹, Stephen J Byard, Colin C Seaton, Ghazala Sadiq, Roger J Davey, Sven L M Schroeder

Affiliation

¹ School of Chemical Engineering and Analytical Science, The University of Manchester, UK.

PMID: 21922617
DOI: 10.1002/anie.201103981

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.