Double Electron–Electron Resonance vs. Instantaneous Diffusion Effect on Spin-Echo for Nitroxide Spins Labels

Golysheva, Elena A.; Smorygina, Anna S.; Dzuba, Sergei A.

doi:10.1007/s00723-021-01389-0

Cited by 9 publications

(11 citation statements)

References 35 publications

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“…It was found that for systems with a uniform spatial distribution of spin labels, the ID approach gives exactly the same results as DEER/PELDOR spectroscopy. 26 Note that if the resonance frequencies o A and o B are close to each orther, so that |D| c |o A À o B |, the ID mechanism does not affect the ESE signal, as it follows from theoretical consideration. 27 Therefore, the described approach is not applicable to biradicals consisting of two monoradicals with close resonance frequencies.…”

Section: Theoretical Backgroundmentioning

confidence: 96%

“…The ESE approach based on eqn (9) can be employed for studying local heterogeneities – see ref. 26 and references therein. It was found that for systems with a uniform spatial distribution of spin labels, the ID approach gives exactly the same results as DEER/PELDOR spectroscopy.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

“…It was found that for systems with a uniform spatial distribution of spin labels, the ID approach gives exactly the same results as DEER/PELDOR spectroscopy. 26…”

Section: Theoretical Backgroundmentioning

confidence: 99%

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Assembly of galvinoxyl doped in polymer–fullerene photovoltaic blends

Uvarov,

Kulik,

Dzuba

2023

Phys. Chem. Chem. Phys.

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Section: Theoretical Backgroundmentioning

confidence: 96%

Section: Theoretical Backgroundmentioning

confidence: 99%

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Assembly of galvinoxyl doped in polymer–fullerene photovoltaic blends

Uvarov,

Kulik,

Dzuba

2023

Phys. Chem. Chem. Phys.

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“…Fully quantum mechanical simulations of DNP and EPR processes were performed using the SpinEvolution simulation package mimicking experimental conditions at 50 K and 6.9 T. 29,40 T 1e and T m parameters were taken from Q-Band EPR experiments at 50 K. Trityl-OXO63's rhombic g values of [2.0034 2.0031 2.0027] were used 41 for all simulations unless otherwise stated. The point dipole approximation is used for all spin dynamics calculations.…”

Section: ■ Associated Contentmentioning

confidence: 99%

Dynamic Nuclear Polarization Using Electron Spin Cluster

Chaklashiya,

Equbal,

Shernyukov

et al. 2024

J. Phys. Chem. Lett.

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Dynamic nuclear polarization (DNP) utilizing narrow-line electron spin clusters (ESCs) to achieve nuclear spin resonance matching (ESC-DNP) by microwave irradiation is a promising way to achieve NMR signal enhancements with a wide design scope requiring low microwave power at high magnetic field. Here we present the design for a trityl-based tetra-radical (TetraTrityl) to achieve DNP for 1H NMR at 7 T, supported by experimental data and quantum mechanical simulations. A slow-relaxing (T 1e ≈ 1 ms) 4-ESC is found to require at least two electron spin pairs at <8 Å e–e spin distance to yield 1H ESC-DNP enhancement, while squeezing the rest of the e–e spin distances to <12 Å results in optimal 1H ESC-DNP enhancements. Fast-relaxing ESCs (T 1e ≈ 10 μs) are found to require a weakly coupled narrow-line radical (sensitizer) to extract polarization from the ESC. These results provide design principles for achieving a power-efficient DNP at high field via ESC-DNP.

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“…All EPR experiments are performed under the same conditions as the DNP experiments (shown in Figure 1). The first sample is the same 35 mM trityl-OX063 in DMSO− water, where the thermal mixing (TM) effect is very pronounced compared to solid effect DNP, and the electron spin relaxation times are long enough to readily perform EPR measurement with a home-built dual EPR-DNP setup at 6.9 T. 31 Our goal is to determine the EPR signatures of a strongly coupling electron spin network in these samples.…”

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confidence: 99%

Dipolar Order Induced Electron Spin Hyperpolarization

Equbal,

Ramanathan,

Han

2024

J. Phys. Chem. Lett.

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The structure of coupled electron spin systems is of fundamental interest to many applications, including dynamic nuclear polarization (DNP), enhanced nuclear magnetic resonance (NMR), the generation of electron spin qubits for quantum information science (QIS), and quantitative studies of paramagnetic systems by electron paramagnetic resonance (EPR). However, the characterization of electron spin coupling networks is nontrivial, especially at high magnetic fields. This study focuses on a system containing high concentrations of trityl radicals that give rise to a DNP enhancement profile of 1H NMR characteristic of the presence of electron spin clusters. When this system is subject to selective microwave saturation through pump–probe ELectron DOuble Resonance (ELDOR) experiments, electron spin hyperpolarization is observed. We show that the generation of an out-of-equilibrium longitudinal dipolar order is responsible for the transient hyperpolarization of electron spins. Notably, the coupled electron spin system needs to form an AX-like system (where the difference in the Zeeman interactions of two spins is larger than their coupling interaction) such that selective microwave irradiation can generate signatures of electron spin hyperpolarization. We show that the extent of dipolar order, as manifested in the extent of electron spin hyperpolarization generated, can be altered by tuning the pump or probe pulse length, or the interpulse delay in ELDOR experiments that change the efficiency to generate or readout longitudinal dipolar order. Pump–probe ELDOR with selective saturation is an effective means for characterizing coupled electron spins forming AX-type spin systems that are foundational for DNP and quantum sensing.

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Double Electron–Electron Resonance vs. Instantaneous Diffusion Effect on Spin-Echo for Nitroxide Spins Labels

Cited by 9 publications

References 35 publications

Assembly of galvinoxyl doped in polymer–fullerene photovoltaic blends

Assembly of galvinoxyl doped in polymer–fullerene photovoltaic blends

Dynamic Nuclear Polarization Using Electron Spin Cluster

Dipolar Order Induced Electron Spin Hyperpolarization

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