Mentink-Vigier, Frédéric, Anne-Laure Barra, Johan van Tol, Sabine Hediger, Daniel Lee, and Gaël De Paëpe. “De Novo Prediction of Cross-Effect Efficiency for Magic Angle Spinning Dynamic Nuclear Polarization.” Physical Chemistry Chemical Physics 21, no. 4 (2019): 2166–76.
Magic angle spinning dynamic nuclear polarization (MAS-DNP) has become a key approach to boost the intrinsic low sensitivity of NMR in solids. This method relies on the use of both stable radicals as polarizing agents (PAs) and suitable high frequency microwave irradiation to hyperpolarize nuclei of interest. Relating PA chemical structure to DNP efficiency has been, and is still, a long-standing problem. The complexity of the polarization transfer mechanism has so far limited the impact of analytical derivation. However, recent numerical approaches have profoundly improved the basic understanding of the phenomenon and have now evolved to a point where they can be used to help design new PAs. In this work, the potential of advanced MAS-DNP simulations combined with DFT calculations and high-field EPR to qualitatively and quantitatively predict hyperpolarization efficiency of particular PAs is analyzed. This approach is demonstrated on AMUPol and TEKPol, two widely-used bis-nitroxide PAs. The results notably highlight how the PA structure and EPR characteristics affect the detailed shape of the DNP field profile. We also show that refined simulations of this profile using the orientation dependency of the electron spin–lattice relaxation times can be used to estimate the microwave B1 field experienced by the sample. Finally, we show how modelling the nuclear spin–lattice relaxation times of close and bulk nuclei while accounting for PA concentration allows for a prediction of DNP enhancement factors and hyperpolarization build-up times.
Dynamic Nuclear Polarization-Enhanced Biomolecular NMR Spectroscopy at High Magnetic Field with Fast Magic-Angle Spinning #DNPNMR
From The DNP-NMR Blog:
Dynamic Nuclear Polarization-Enhanced Biomolecular NMR Spectroscopy at High Magnetic Field with Fast Magic-Angle Spinning #DNPNMR
Jaudzems, Kristaps, Andrea Bertarello, Sachin R. Chaudhari, Andrea Pica, Diane Cala-De Paepe, Emeline Barbet-Massin, Andrew J. Pell, et al. “Dynamic Nuclear Polarization-Enhanced Biomolecular NMR Spectroscopy at High Magnetic Field with Fast Magic-Angle Spinning.” Angewandte Chemie 0 (2018).
https://doi.org/10.1002/ange.201801016.
Instrumentation for cryogenic magic angle spinning dynamic nuclear polarization using 90L of liquid nitrogen per day #DNPNMR
From The DNP-NMR Blog:
Instrumentation for cryogenic magic angle spinning dynamic nuclear polarization using 90L of liquid nitrogen per day #DNPNMR
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Albert, B.J., et al., Instrumentation for cryogenic magic angle spinning dynamic nuclear polarization using 90L of liquid nitrogen per day. J. Magn. Reson., 2017. 283(Supplement C): p. 71-78.
https://doi.org/10.1016/j.jmr.2017.08.014
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12-20-2017 10:12 PM
Bis-Gadolinium Complexes for Solid Effect and Cross Effect Dynamic Nuclear Polarization #DNPNMR
From The DNP-NMR Blog:
Bis-Gadolinium Complexes for Solid Effect and Cross Effect Dynamic Nuclear Polarization #DNPNMR
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Kaushik, M., et al., Bis-Gadolinium Complexes for Solid Effect and Cross Effect Dynamic Nuclear Polarization. Angew Chem Int Ed Engl, 2017. 56(15): p. 4295-4299.
https://www.ncbi.nlm.nih.gov/pubmed/28319293
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07-15-2017 05:05 PM
Dynamic nuclear polarization at 40 kHz magic angle spinning #DNPNMR
From The DNP-NMR Blog:
Dynamic nuclear polarization at 40 kHz magic angle spinning #DNPNMR
Chaudhari, S.R., et al., Dynamic nuclear polarization at 40 kHz magic angle spinning. Phys Chem Chem Phys, 2016. 18(15): p. 10616-22.
http://www.ncbi.nlm.nih.gov/pubmed/27035630
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08-23-2016 01:02 AM
Nuclear Depolarization and Absolute Sensitivity in Magic-Angle Spinning Cross-Effect Dynamic Nuclear Polarization
From The DNP-NMR Blog:
Nuclear Depolarization and Absolute Sensitivity in Magic-Angle Spinning Cross-Effect Dynamic Nuclear Polarization
Mentink-Vigier, F., et al., Nuclear Depolarization and Absolute Sensitivity in Magic-Angle Spinning Cross-Effect Dynamic Nuclear Polarization. Phys. Chem. Chem. Phys., 2015.
http://dx.doi.org/10.1039/C5CP03457D
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07-30-2015 12:01 AM
The magnetic field dependence of cross-effect dynamic nuclear polarization under magic angle spinning
From The DNP-NMR Blog:
The magnetic field dependence of cross-effect dynamic nuclear polarization under magic angle spinning
Mance, D., et al., The magnetic field dependence of cross-effect dynamic nuclear polarization under magic angle spinning. J. Chem. Phys., 2015. 142(23): p. 234201.
doi:http://dx.doi.org/10.1063/1.4922219
De novo prediction of cross-effect efficiency for magic angle spinning dynamic nuclear polarization #DNPNMR
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