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  Cross-polarisation ENDOR for spin-1 deuterium nuclei

Bejenke, I., Zeier, R., Rizzato, R., Glaser, S. J., & Bennati, M. (2020). Cross-polarisation ENDOR for spin-1 deuterium nuclei. Molecular Physics, 118(18): e1763490. doi:10.1080/00268976.2020.1763490.

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Bejenke, I.1, Author              
Zeier, R., Author
Rizzato, R.1, Author              
Glaser, S. J., Author
Bennati, M.1, Author              
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1Research Group of Electron Paramagnetic Resonance, MPI for Biophysical Chemistry, Max Planck Society, ou_578606              

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Free keywords: ENDOR; EPR; cross polarisation; spin polarisation; NMR
 Abstract: Efficient transfer of spin polarisation from electron to nuclear spins is emerging as a common target of several advanced spectroscopic experiments, ranging from sensitivity enhancement in nuclear magnetic resonance (NMR) and methods for the detection of single molecules based on optically detected magnetic resonance (ODMR) to hyperfine spectroscopy. Here, we examine the feasibility of electron-nuclear cross-polarisation at a modified Hartmann-Hahn condition (called eNCP) for applications in ENDOR experiments with spin-1 deuterium nuclei, which are important targets in studies of hydrogen bonds in biological systems and materials. We have investigated a two-spin model system of deuterated malonic acid radicals in a single crystal. Energy matching conditions as well as ENDOR signal intensities were determined for a spin Hamiltonian under the effect of microwave and radiofrequency irradiation. The results were compared with numerical simulations and 94-GHz ENDOR experiments. The compelling agreement between theoretical predictions and experimental results demonstrates that spin density operator formalism in conjunction with suitable approximations in regard to spin relaxation provides a satisfactory description of the polarisation transfer effect. The results establish a basis for future numerical optimizations of polarisation transfer experiments using multiple-pulse sequences or shaped pulses and for moving from model systems to real applications in disordered systems.

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Language(s): eng - English
 Dates: 2020-06-122020
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1080/00268976.2020.1763490
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Title: Molecular Physics
Source Genre: Journal
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Pages: 24 Volume / Issue: 118 (18) Sequence Number: e1763490 Start / End Page: - Identifier: -