Determination of H-Atom Positions in Organic Crystal Structures by NEXAFS Combined with Density Functional Theory: a Study of Two-Component Systems Containing Isonicotinamide-Reference-Cited by-同舟云学术

Determination of H-Atom Positions in Organic Crystal Structures by NEXAFS Combined with Density Functional Theory: a Study of Two-Component Systems Containing Isonicotinamide

Published:2022-05-10 Issue:19 Volume:126 Page:2889-2898
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Edwards Paul T.¹²^ORCID,Saunders Lucy K.²^ORCID,Grinter David C.²,Ferrer Pilar²^ORCID,Held Georg²^ORCID,Shotton Elizabeth J.²,Schroeder Sven L. M.¹²³^ORCID

Affiliation:

1. School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, U.K.

2. Diamond Light Source, Harwell Science & Innovation Campus, Didcot OX11 0DE, U.K.

3. Future Continuous Manufacturing and Advanced Crystallisation Hub, Research Complex at Harwell (RCaH), Rutherford Appleton Laboratory, Didcot OX11 0FA, U.K.

Funder

Engineering and Physical Sciences Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c00439

Reference43 articles.

1. The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State

2. Salt or Co-Crystal? Determination of Protonation State by X-Ray Photoelectron Spectroscopy (XPS)

3. Cocrystal or Salt: Does It Really Matter?

4. Salts, Cocrystals, and Ionic Cocrystals of a “Simple” Tautomeric Compound

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