Multiscale computational modeling of C-13 DNP in liquids

Küçük, Sami Emre and Sezer, Deniz (2016) Multiscale computational modeling of C-13 DNP in liquids. Physical Chemistry Chemical Physics, 18 (14). pp. 9353-9357. ISSN 1463-9076 (Print) 1463-9084 (Online)

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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 H-1. 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 C-13 DNP enhancements that are two orders of magnitude larger than those of H-1.
Item Type: Article
Subjects: Q Science > QD Chemistry > QD450-801 Physical and theoretical chemistry
Divisions: Faculty of Engineering and Natural Sciences > Basic Sciences > Physics
Faculty of Engineering and Natural Sciences
Depositing User: Deniz Sezer
Date Deposited: 08 Nov 2016 16:06
Last Modified: 08 Nov 2016 16:06

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