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Spin dynamics in experiments on orthodeuterium induced polarization (ODIP)

Kozinenko, Vitaly P. ; Kiryutin, Alexey S. ; Knecht, Stephan ; Buntkowsky, Gerd ; Vieth, Hans-Martin ; Yurkovskaya, Alexandra V. ; Ivanov, Konstantin L. (2023)
Spin dynamics in experiments on orthodeuterium induced polarization (ODIP).
In: The Journal of Chemical Physics, 2020, 153 (11)
doi: 10.26083/tuprints-00024227
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Spin dynamics in experiments on orthodeuterium induced polarization (ODIP)
Language: English
Date: 17 July 2023
Place of Publication: Darmstadt
Year of primary publication: 2020
Publisher: American Institute of Physics
Journal or Publication Title: The Journal of Chemical Physics
Volume of the journal: 153
Issue Number: 11
Collation: 13 Seiten
DOI: 10.26083/tuprints-00024227
Corresponding Links:
Origin: Secondary publication service

A comprehensive description of the spin dynamics underlying the formation of Ortho-Deuterium Induced Polarization (ODIP) is presented. ODIP can serve as a tool for enhancing Nuclear Magnetic Resonance (NMR) signals of ²H nuclei, being important probes of molecular structure and dynamics. To produce ODIP, in the first step, the D₂ gas is brought to thermal equilibrium at low temperature, here 30 K, so that the ortho-component, corresponding to the total spin of the ²H nuclei equal to 0 and 2, is enriched, here to 92%. In the second step, the orthodeuterium molecule is attached to a substrate molecule using a suitable hydrogenation catalyst such that the symmetry of the two ²H nuclei is broken. As a result, the non-thermal spin order of orthodeuterium is converted into enhancement of observable NMR signals. In this work, we perform a theoretical study of ODIP and calculate the shape of ODIP spectra and their dependence on the magnetization flip angle. These results are compared with experiments performed for a number of substrates; good agreement between experimental and calculated ODIP spectra is found. We also discuss the performance of NMR techniques for converting anti-phase ODIP spectral patterns into in-phase patterns, which are more suitable for signal detection and for transferring ODIP to heteronuclei, here to ¹³C spins. Experimental procedures reported here allowed us to reach signal enhancement factors of more than 1000 for ²H nuclei in the liquid phase. These results are useful for extending the scope of spin hyperpolarization to the widely used ²H nuclei.

Uncontrolled Keywords: Nuclear magnetic resonance spectroscopy, Hydrogenation process, Density-matrix
Identification Number: 114202 (2020)
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-242275
Classification DDC: 500 Science and mathematics > 530 Physics
500 Science and mathematics > 540 Chemistry
Divisions: 07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry
Date Deposited: 17 Jul 2023 08:30
Last Modified: 05 Oct 2023 10:11
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/24227
PPN: 512013500
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