NDLI: A tailored multi-frequency EPR approach to accurately determine the magnetic resonance parameters of dynamic nuclear polarization agents: application to AMUPol

Content Provider	Royal Society of Chemistry (RSC)
Author	Baldus, M. Mance, D. Ivanov, K. L. Huber, M. Gast, P. Zurlo, E.
Copyright Year	2017
Abstract	To understand the dynamic nuclear polarization (DNP) enhancements of biradical polarizing agents, the magnetic resonance parameters need to be known. We describe a tailored EPR approach to accurately determine electron spin–spin coupling parameters using a combination of standard (9 GHz), high (95 GHz) and ultra-high (275 GHz) frequency EPR. Comparing liquid- and frozen-solution continuous-wave EPR spectra provides accurate anisotropic dipolar interaction D and isotropic exchange interaction J parameters of the DNP biradical AMUPol. We found that D was larger by as much as 30% compared to earlier estimates, and that J is 43 MHz, whereas before it was considered to be negligible. With the refined data, quantum mechanical calculations confirm that an increase in dipolar electron–electron couplings leads to higher cross-effect DNP efficiencies. Moreover, the DNP calculations qualitatively reproduce the difference of TOTAPOL and AMUPol DNP efficiencies found experimentally and suggest that AMUPol is particularly effective in improving the DNP efficiency at magnetic fields higher than 500 MHz. The multi-frequency EPR approach will aid in predicting the optimal structures for future DNP agents.
Starting Page	3777
Ending Page	3781
Page Count	5
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	5
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp05864g
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Dynamic nuclear polarisation Isotropy Non-Kekulé molecule Anisotropy EPR Exchange interaction Quantum mechanics Multi-frequency signaling Nuclear magnetic resonance
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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Information for : A tailored multi-frequency EPR approach to accurately determine magnetic resonance parameters of Dynamic Nuclear Polarization agents : Application to AMUPol

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