Experimental determination of partial charges with electron diffraction

Soheil Mahmoudi; Tim Gruene; Christian Schröder; Khalil D. Ferjaoui; Erik Fröjdh; Aldo Mozzanica; Kiyofumi Takaba; Anatoliy Volkov; Julian Maisriml; Vladimir Paunović; Jeroen A. van Bokhoven; Bernhard K. Keppler

doi:10.1038/s41586-025-09405-0

journal article Open Access Aug 20, 2025

Experimental determination of partial charges with electron diffraction

Soheil Mahmoudi

Tim Gruene

Christian Schröder

Khalil D. Ferjaoui Erik Fröjdh Aldo Mozzanica Kiyofumi Takaba

Anatoliy Volkov Julian Maisriml Vladimir Paunović

Jeroen A. van Bokhoven

Bernhard K. Keppler

Nature Vol. 645 No. 8079 pp. 88-94 · Springer Science and Business Media LLC

View at Publisher Save 10.1038/s41586-025-09405-0

Abstract

Abstract
Atomic partial charges, integral to understanding molecular structure, interactions and reactivity, remain an ambiguous concept lacking a precise quantum-mechanical definition1,2. The accurate determination of atomic partial charges has far-reaching implications in fields such as chemical synthesis, applied materials science and theoretical chemistry, to name a few3. They play essential parts in molecular dynamics simulations, which can act as a computational microscope for chemical processes4. Until now, no general experimental method has quantified the partial charges of individual atoms in a chemical compound. Here we introduce an experimental method that assigns partial charges based on crystal structure determination through electron diffraction, applicable to any crystalline compound. Seamlessly integrated into standard electron crystallography workflows, this approach requires no specialized software or advanced expertise. Furthermore, it is not limited to specific classes of compounds. The versatility of this method is demonstrated by its application to a wide array of compounds, including the antibiotic ciprofloxacin, the amino acids histidine and tyrosine, and the inorganic zeolite ZSM-5. We refer to this new concept as ionic scattering factors modelling. It fosters a more comprehensive and precise understanding of molecular structures, providing opportunities for applications across numerous fields in the chemical and materials sciences.

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Details

Published: Aug 20, 2025
Vol/Issue: 645(8079)
Pages: 88-94
License: View

Authors

Department of Biomolecular Structural Chemistry, Biomolecular Simulation Group, University of Vienna , Währingerstraße 17, A-1090 Vienna, Austria

Jeroen A. van Bokhoven

Department of Energy and Environment Paul Scherrer Institut Forschungsstrasse 111 5232 Villigen PSI Switzerland; Department of Chemistry and Applied Biosciences ETH Zurich Vladimir-Prelog-Weg 1–5/10 8093 Zürich Switzerland

B

Bernhard K. Keppler

Institute of Inorganic Chemistry, University of Vienna, Währingerstrasse 42, A-1090 Vienna, Austria, and Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR, U.K.

Cite This Article

Soheil Mahmoudi, Tim Gruene, Christian Schröder, et al. (2025). Experimental determination of partial charges with electron diffraction. Nature, 645(8079), 88-94. https://doi.org/10.1038/s41586-025-09405-0

Experimental determination of partial charges with electron diffraction

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