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Vienna-Led Team Introduces Method to Directly Measure Molecular Partial Charges

Electron-diffraction measurements captured with a new high-sensitivity camera via iSFAC provide experimental benchmarks to improve computational charge models.

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Overview

  • Peer-reviewed results published on August 20 in Nature detail an international collaboration led by the University of Vienna.
  • The technique probes electrostatic potentials by recording tiny deflections of an electron beam passing through a crystal with a Paul Scherrer Institute camera.
  • An analysis approach called ionic scattering factor modeling models each atom as both neutral and charged to quantify partial atomic charges.
  • Demonstrations on ZSM-5, tyrosine, histidine, tartaric acid, and the antibiotic ciprofloxacin show broad applicability across catalysts, amino acids, and pharmaceuticals.
  • In ciprofloxacin hydrochloride, the chloride ion carries about 40% of a full negative charge, highlighting strong environment-dependent charge distributions relevant to drug and materials design.