English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Resolution of chemical shift anisotropy in 19F ENDOR spectroscopy at 263 GHz/9.4 T

MPS-Authors
/persons/resource/persons228236

Kehl,  A.
Research Group of Electron Paramagnetic Resonance, MPI for Biophysical Chemistry, Max Planck Society;

/persons/resource/persons232625

Hiller,  M.
Research Group of Electron Paramagnetic Resonance, MPI for Biophysical Chemistry, Max Planck Society;

/persons/resource/persons232623

Hecker,  F.
Research Group of Electron Paramagnetic Resonance, MPI for Biophysical Chemistry, Max Planck Society;

/persons/resource/persons15928

Tkach,  I.
Research Group of Electron Paramagnetic Resonance, MPI for biophysical chemistry, Max Planck Society;

/persons/resource/persons14834

Bennati,  M.
Research Group of Electron Paramagnetic Resonance, MPI for Biophysical Chemistry, Max Planck Society;

/persons/resource/persons224498

Meyer,  A.
Research Group of Electron Paramagnetic Resonance, MPI for Biophysical Chemistry, Max Planck Society;

External Resource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-000A-25E3-C
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.