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Proton transfer on the edge of the salt/cocrystal continuum: X-ray photoelectron spectroscopy of three isonicotinamide salts
Authors:
Paul T.
Edwards
(University of Leeds)
,
Lucy K.
Saunders
(Diamond Light Source)
,
Anuradha R.
Pallipurath
(University of Leeds; Future Continuous Manufacturing and Advanced Crystallisation Hub, Research Complex at Harwell (RCaH))
,
Andrew J.
Britton
(University of Leeds)
,
Elizabeth A.
Willneff
(University of Leeds)
,
Elizabeth J.
Shotton
(Diamond Light Source)
,
Sven L. M.
Schroeder
(University of Leeds; Diamond Light Source; Future Continuous Manufacturing and Advanced Crystallisation Hub, Research Complex at Harwell (RCaH))
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Crystal Growth & Design
State:
Published (Approved)
Published:
September 2021
Abstract: X-ray photoelectron spectroscopy (XPS) has emerged as a technique that allows for characterization and classification of hydrogen bonding and proton transfer interactions in organic crystal structures, in a way that is complementary to crystallography by X-ray or neutron diffraction. Here, we analyze the nitrogen 1s core-level binding energies (BEs) of isonicotinamide (IN) systems with proton transfer between donor and acceptor groups at short distances. We show how a careful calibration of the BE scale places these salt systems correctly on the edge of the so-called salt–cocrystal continuum. We show how performing a fitting analysis of the data that is consistent with elemental analysis, expected stoichiometry, and quantification of adventitious carbon contamination facilitates the determination of absolute BEs with accuracy and reproducibility within ±0.1 eV. The determined N 1s core-level BEs of the protonated IN acceptors suggest that the local geometric arrangements of the donor, acceptor, and proton can influence the N 1s core-level BE significantly.
Journal Keywords: Salts; Reaction mechanisms; Carbon; Noncovalent interactions; X-ray photoelectron spectroscopy
Subject Areas:
Chemistry,
Technique Development
Facility: Versatile X-ray Spectroscopy Facility (VXSF)
Added On:
04/10/2021 08:26
Discipline Tags:
Technique Development - Chemistry
Chemistry
Technical Tags: