Edwards, PT orcid.org/0000-0002-8730-4765, Saunders, LK, Pallipurath, AR et al. (4 more authors) (2021) Proton Transfer on the Edge of the Salt/Co-Crystal Continuum: X-ray Photoelectron Spectroscopy (XPS) of Three Isonicotinamide Salts. Crystal Growth and Design, 21 (11). pp. 6332-6340. ISSN 1528-7483
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2021 American Chemical Society. This is an author produced version of an article published in Crystal Growth and Design. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) The University of Leeds > Faculty of Arts, Humanities and Cultures (Leeds) > School of Design (Leeds) |
Funding Information: | Funder Grant number Infineum Ltd PO 4500672762 Royal Academy of Engineering BRAGG Chair Diamond Light Source Ltd BRAGG Chair EPSRC (Engineering and Physical Sciences Research Council) EP/P022464/1 EPSRC (Engineering and Physical Sciences Research Council) EP/P006965/1 EPSRC (Engineering and Physical Sciences Research Council) EP/R00661X/1 Diamond Light Source Ltd Not Known |
Depositing User: | Symplectic Publications |
Date Deposited: | 04 Oct 2021 09:49 |
Last Modified: | 30 Sep 2022 00:19 |
Status: | Published |
Publisher: | American Chemical Society |
Identification Number: | 10.1021/acs.cgd.1c00807 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:178690 |