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Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. / Pylaeva, Svetlana; Ivanov, Konstantin L.; Baldus, Marc et al.

In: Journal of Physical Chemistry Letters, Vol. 8, No. 10, 18.05.2017, p. 2137-2142.

Research output: Contribution to journal › Article › peer-review

Harvard

Pylaeva, S, Ivanov, KL, Baldus, M, Sebastiani, D & Elgabarty, H 2017, 'Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids', Journal of Physical Chemistry Letters, vol. 8, no. 10, pp. 2137-2142. https://doi.org/10.1021/acs.jpclett.7b00561

APA

Pylaeva, S., Ivanov, K. L., Baldus, M., Sebastiani, D., & Elgabarty, H. (2017). Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. Journal of Physical Chemistry Letters, 8(10), 2137-2142. https://doi.org/10.1021/acs.jpclett.7b00561

Vancouver

Pylaeva S, Ivanov KL, Baldus M, Sebastiani D, Elgabarty H. Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. Journal of Physical Chemistry Letters. 2017 May 18;8(10):2137-2142. doi: 10.1021/acs.jpclett.7b00561

Author

Pylaeva, Svetlana ; Ivanov, Konstantin L. ; Baldus, Marc et al. / Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. In: Journal of Physical Chemistry Letters. 2017 ; Vol. 8, No. 10. pp. 2137-2142.

BibTeX

@article{679475fd2e8240529fffde372868db3e,
title = "Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids",
abstract = "Dynamic nuclear polarization (DNP), a technique that significantly enhances NMR signals, is experiencing a renaissance owing to enormous methodological developments. In the heart of DNP is a polarization transfer mechanism that endows nuclei with much larger electronic spin polarization. Polarization transfer via the Overhauser effect (OE) is traditionally known to be operative only in liquids and conducting solids. Very recently, surprisingly strong OE-DNP in insulating solids has been reported, with a DNP efficiency that increases with the magnetic field strength. Here we offer an explanation for these perplexing observations using a combination of molecular dynamics and spin dynamics simulations. Our approach elucidates the underlying molecular stochastic motion, provides cross-relaxation rates, explains the observed sign of the NMR enhancement, and estimates the role of nuclear spin diffusion. The presented theoretical description opens the door for rational design of novel polarizing agents for OE-DNP in insulating solids.",
author = "Svetlana Pylaeva and Ivanov, {Konstantin L.} and Marc Baldus and Daniel Sebastiani and Hossam Elgabarty",
year = "2017",
month = may,
day = "18",
doi = "10.1021/acs.jpclett.7b00561",
language = "English",
volume = "8",
pages = "2137--2142",
journal = "Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "10",

}

RIS

TY - JOUR

T1 - Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids

AU - Pylaeva, Svetlana

AU - Ivanov, Konstantin L.

AU - Baldus, Marc

AU - Sebastiani, Daniel

AU - Elgabarty, Hossam

PY - 2017/5/18

Y1 - 2017/5/18

N2 - Dynamic nuclear polarization (DNP), a technique that significantly enhances NMR signals, is experiencing a renaissance owing to enormous methodological developments. In the heart of DNP is a polarization transfer mechanism that endows nuclei with much larger electronic spin polarization. Polarization transfer via the Overhauser effect (OE) is traditionally known to be operative only in liquids and conducting solids. Very recently, surprisingly strong OE-DNP in insulating solids has been reported, with a DNP efficiency that increases with the magnetic field strength. Here we offer an explanation for these perplexing observations using a combination of molecular dynamics and spin dynamics simulations. Our approach elucidates the underlying molecular stochastic motion, provides cross-relaxation rates, explains the observed sign of the NMR enhancement, and estimates the role of nuclear spin diffusion. The presented theoretical description opens the door for rational design of novel polarizing agents for OE-DNP in insulating solids.

AB - Dynamic nuclear polarization (DNP), a technique that significantly enhances NMR signals, is experiencing a renaissance owing to enormous methodological developments. In the heart of DNP is a polarization transfer mechanism that endows nuclei with much larger electronic spin polarization. Polarization transfer via the Overhauser effect (OE) is traditionally known to be operative only in liquids and conducting solids. Very recently, surprisingly strong OE-DNP in insulating solids has been reported, with a DNP efficiency that increases with the magnetic field strength. Here we offer an explanation for these perplexing observations using a combination of molecular dynamics and spin dynamics simulations. Our approach elucidates the underlying molecular stochastic motion, provides cross-relaxation rates, explains the observed sign of the NMR enhancement, and estimates the role of nuclear spin diffusion. The presented theoretical description opens the door for rational design of novel polarizing agents for OE-DNP in insulating solids.

UR - http://www.scopus.com/inward/record.url?scp=85019344465&partnerID=8YFLogxK

U2 - 10.1021/acs.jpclett.7b00561

DO - 10.1021/acs.jpclett.7b00561

M3 - Article

C2 - 28445055

AN - SCOPUS:85019344465

VL - 8

SP - 2137

EP - 2142

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 10

ER -

ID: 10191760