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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., et al. (2021). Resolution of chemical shift anisotropy in 19F ENDOR spectroscopy at 263 GHz/9.4 T. Journal of Magnetic Resonance, 333: 107091. doi:10.1016/j.jmr.2021.107091.

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 Creators:
Kehl, A.1, Author              
Hiller, M.1, Author              
Hecker, F.1, Author              
Tkach, I.2, Author              
Dechert, S., Author
Bennati, M.1, Author              
Meyer, A.1, Author              
Affiliations:
1Research Group of Electron Paramagnetic Resonance, MPI for Biophysical Chemistry, Max Planck Society, ou_578606              
2Research Group of Electron Paramagnetic Resonance, MPI for biophysical chemistry, Max Planck Society, ou_578606              

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Free keywords: Electron Nuclear Double Resonance; Chemical Shifts; High-Field EPR; Spectral Simulation; Distance Measurements
 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.

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Language(s): eng - English
 Dates: 2021-10-182021-12
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.jmr.2021.107091
 Degree: -

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Title: Journal of Magnetic Resonance
Source Genre: Journal
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Pages: - Volume / Issue: 333 Sequence Number: 107091 Start / End Page: - Identifier: ISSN: 10907807