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Issue 14, 2016
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Multiscale computational modeling of 13C DNP in liquids

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Abstract

Dynamic nuclear polarization (DNP) enables the substantial enhancement of the NMR signal intensity in liquids. While proton DNP is dominated by the dipolar interaction between the electron and nuclear spins, the Fermi contact (scalar) interaction is equally important for heavier nuclei. The impossibility to predict the magnitude and field dependence of the scalar contribution hampers the application of high-field DNP to nuclei other than 1H. We demonstrate that molecular dynamics (MD) simulations followed by density functional calculations of the Fermi contacts along the MD trajectory lead to quantitative agreement with the DNP coupling factors of the methyl and carbonyl carbons of acetone in water at 0.35 T. Thus, the accurate calculation of scalar-dominated DNP enhancement at a desired magnetic field is demonstrated for the first time. For liquid chloroform at fields above 9 T, our methodology predicts direct 13C DNP enhancements that are two orders of magnitude larger than those of 1H.

Graphical abstract: Multiscale computational modeling of 13C DNP in liquids

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Publication details

The article was received on 15 Feb 2016, accepted on 08 Mar 2016 and first published on 11 Mar 2016


Article type: Communication
DOI: 10.1039/C6CP01028H
Citation: Phys. Chem. Chem. Phys., 2016,18, 9353-9357
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    Multiscale computational modeling of 13C DNP in liquids

    S. E. Küçük and D. Sezer, Phys. Chem. Chem. Phys., 2016, 18, 9353
    DOI: 10.1039/C6CP01028H

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