1H Thermal Mixing Dynamic Nuclear Polarization
with BDPA as Polarizing Agents
Version 2 2020-12-28, 14:03
Version 1 2020-10-15, 21:13
Posted on 2020-12-28 - 14:03
Dynamic
Nuclear Polarization (DNP) is a sensitivity enhancing technique
for Nuclear Magnetic Resonance. A recent discovery of Overhauser Effect
(OE) DNP in insulating systems under cryogenic conditions using 1,3-bisdiphenylene-2-phenylallyl
(BDPA) as the polarizing agent (PA) has caught attention due to its
promising DNP performance at a high magnetic field and under fast
magic angle spinning conditions. However, the mechanism of OE in insulating-solids/BDPA
is unclear. We present an alternative explanation that the dominant
underlying DNP mechanism of BDPA is Thermal Mixing (TM). This is ascertained
with the discovery that TM effect is enhanced by multi-electron spin
coupling, which is corroborated by an asymmetric electron paramagnetic
resonance line shape signifying the coexistence of clustered and isolated
BDPA species, and by hyperpolarized electron spin populations giving
rise to an electron spin polarization gradient which are characteristic
signatures of TM DNP. Finally, quantum mechanical simulations using
spatially asymmetrically coupled three electron spins and a nuclear
spin demonstrate that triple-flip DNP, with hyperfine fluctuations
turned off, can yield the 1H DNP profile as observed with
BDPA. Clarifying the DNP mechanism is critical to develop design principles
for optimizing the PA for achieving optimal DNP efficiency.
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Li, Yuanxin; Equbal, Asif; Tabassum, Tarnuma; Han, Songi (2020). 1H Thermal Mixing Dynamic Nuclear Polarization
with BDPA as Polarizing Agents. ACS Publications. Collection. https://doi.org/10.1021/acs.jpclett.0c01721
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AUTHORS (4)
YL
Yuanxin Li
AE
Asif Equbal
TT
Tarnuma Tabassum
SH
Songi Han