Multiple quantum ¹⁹F electron-nuclear double resonance (ENDOR) for distance measurements with multifluorinated spin probes.

Authors

Sergei Kuzin, Lucca Sielaff, Karoline Goldschmidt, Marina Bennati

Published in

Science advances. Volume 12. Issue 38. Pages eaeg7753. Sep 18, 2026. Epub Sep 16, 2026.

Abstract

Mims electron-nuclear double resonance (ENDOR) spectroscopy with ¹⁹F spin labels is emerging as a powerful tool to access molecular distances in the 5 to 20 Å range. A time domain (TD) version of the experiment allows to manipulate nuclear spin coherences, similarly to NMR, and thus to increase distance resolution. Nevertheless, Mims ENDOR sensitivity strongly decays with the inter spin distance r, and measurements of longer distances benefit from labels with multiple ¹⁹F nuclei, such as CF₃ probes. Here, we demonstrate that TD Mims ENDOR with two or three ¹⁹F nuclei reveals multiple-quantum effects and homonuclear dipolar couplings. We present a general theoretical framework for TD Mims ENDOR with multiple like nuclei (i.e., ¹⁹F), enabling analysis of spin evolution and the controlled experimental generation of single- and multiple-quantum nuclear coherences. Our results directly report not only on electron-nuclear distances but also on measurements and correlation of internuclear distances. Overall, TD ENDOR potentially offers a toolbox for molecular structure investigations.

PMID:
42748264
Bibliographic data and abstract were imported from PubMed on 17 Sep 2026.

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