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Issue 31, 2009
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Dynamic nuclear polarization of water by a nitroxide radical: rigorous treatment of the electron spin saturation and comparison with experiments at 9.2 Tesla

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Abstract

The interaction between nuclear and electronic spins is of interest for structural characterization of biomolecules and biomedical imaging based on nuclear magnetic resonance. The polarization of the nuclear spins can be increased significantly if the electron spin polarization is kept out of equilibrium. We employ semiclassical relaxation theory to analyze the electronic polarization of the two-spin system characteristic of nitroxide radicals. Atomistic molecular dynamics simulations of the nitroxide TEMPOL in water are performed to account for the effects of tumbling and spin-rotation coupling on the spin–spin and spin–lattice relaxation times. Concentration effects on the electron saturation are introduced by allowing for Heisenberg spin exchange between two nitroxides. Polarization enhancement profiles, calculated from the computed saturation, are directly compared with liquid-state dynamic nuclear polarization experiments conducted at 260 GHz/400 MHz. The contribution of the separate hyperfine lines to the saturation can be easily disentangled using the developed formalism.

Graphical abstract: Dynamic nuclear polarization of water by a nitroxide radical: rigorous treatment of the electron spin saturation and comparison with experiments at 9.2 Tesla

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Publication details

The article was received on 02 Apr 2009, accepted on 15 Jun 2009 and first published on 06 Jul 2009


Article type: Paper
DOI: 10.1039/B906719C
Citation: Phys. Chem. Chem. Phys., 2009,11, 6638-6653

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    Dynamic nuclear polarization of water by a nitroxide radical: rigorous treatment of the electron spin saturation and comparison with experiments at 9.2 Tesla

    D. Sezer, M. Gafurov, M. J. Prandolini, V. P. Denysenkov and T. F. Prisner, Phys. Chem. Chem. Phys., 2009, 11, 6638
    DOI: 10.1039/B906719C

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