Resolution of chemical shift anisotropy in 19F ENDOR spectroscopy at 263 GHz/9.4 T
2021 | journal article; research paper. A publication with affiliation to the University of Göttingen.
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Resolution of chemical shift anisotropy in 19F ENDOR spectroscopy at 263 GHz/9.4 T
Kehl, A.; Hiller, M.; Hecker, F.; Tkach, I.; Dechert, S. ; Bennati, M. & Meyer, A. (2021)
Journal of Magnetic Resonance, 333 art. S1090780721001804. DOI: https://doi.org/10.1016/j.jmr.2021.107091
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Details
- Authors
- Kehl, Annemarie; Hiller, Markus; Hecker, Fabian; Tkach, Igor; Dechert, Sebastian ; Bennati, Marina ; Meyer, Andreas
- Abstract
- Pulsed 19F ENDOR spectroscopy provides a selective method for measuring angstrom to nanometer distances in structural biology. Here, the performance of 19F ENDOR at fields of 3.4 T and 9.4 T is compared using model compounds containing one to three 19F atoms. CF3 groups are included in two compounds, for which the possible occurrence of uniaxial rotation might affect the distance distribution. At 9.4 T, pronounced asymmetric features are observed in many of the presented 19F ENDOR spectra. Data analysis by spectral simulations shows that these features arise from the chemical shift anisotropy (CSA) of the 19F nuclei. This asymmetry is also observed at 3.4 T, albeit to a much smaller extent, confirming the physical origin of the effect. The CSA parameters are well consistent with DFT predicted values and can be extracted from simulation of the experimental data in favourable cases, thereby providing additional information about the geometrical and electronic structure of the spin system. The feasibility of resolving the CSA at 9.4 T provides important information for the interpretation of line broadening in ENDOR spectra also at lower fields, which is relevant for developing methods to extract distance distributions from 19F ENDOR spectra.
- Issue Date
- 2021
- Journal
- Journal of Magnetic Resonance
- Project
- SFB 1456: Mathematik des Experiments: Die Herausforderung indirekter Messungen in den Naturwissenschaften
SFB 1456 | Cluster A | A01: Geometric and Bayesian statistics to reconstruct protein radical structures from ENDOR spectroscopy - ISSN
- 1090-7807
- Language
- English