Detail publikačního výsledku

Simulation of nitrogen nuclear spin magnetization of liquid solved nitroxides

MARKO, A.; SOJKA, A.; LAGUTA, O.; NEUGEBAUER, P.

Originální název

Simulation of nitrogen nuclear spin magnetization of liquid solved nitroxides

Anglický název

Simulation of nitrogen nuclear spin magnetization of liquid solved nitroxides

Druh

Článek WoS

Originální abstrakt

Nitroxide radicals are widely used in electron paramagnetic resonance (EPR) applications. Nitroxides are stable organic radicals containing the N-O group with hyperfine coupled unpaired electron and nitrogen nuclear spins. In the past, much attention was devoted to studying nitroxide EPR spectra and electron spin magnetization evolution under various experimental conditions. However, the dynamics of nitrogen nuclear spin has not been investigated in detail so far. In this work, we performed quantitative prediction and simulation of nitrogen nuclear spin magnetization evolution in several magnetic resonance experiments. Our research was focused on fast rotating nitroxide radicals in liquid solutions. We used a general approach allowing us to compute electron and nitrogen nuclear spin magnetization from the same time-dependent spin density matrix obtained by solving the Liouville/von Neumann equation. We investigated the nitrogen nuclear spin dynamics subjected to various radiofrequency magnetic fields. Furthermore, we predicted a large dynamic nuclear polarization of nitrogen upon nitroxide irradiation with microwaves and analyzed its effect on the nitroxide EPR saturation factor.

Anglický abstrakt

Nitroxide radicals are widely used in electron paramagnetic resonance (EPR) applications. Nitroxides are stable organic radicals containing the N-O group with hyperfine coupled unpaired electron and nitrogen nuclear spins. In the past, much attention was devoted to studying nitroxide EPR spectra and electron spin magnetization evolution under various experimental conditions. However, the dynamics of nitrogen nuclear spin has not been investigated in detail so far. In this work, we performed quantitative prediction and simulation of nitrogen nuclear spin magnetization evolution in several magnetic resonance experiments. Our research was focused on fast rotating nitroxide radicals in liquid solutions. We used a general approach allowing us to compute electron and nitrogen nuclear spin magnetization from the same time-dependent spin density matrix obtained by solving the Liouville/von Neumann equation. We investigated the nitrogen nuclear spin dynamics subjected to various radiofrequency magnetic fields. Furthermore, we predicted a large dynamic nuclear polarization of nitrogen upon nitroxide irradiation with microwaves and analyzed its effect on the nitroxide EPR saturation factor.

Klíčová slova

PARAMAGNETIC-RESONANCE-SPECTRA; ELECTRON DOUBLE-RESONANCE; FREQUENCY-MODULATION; SATURATION RECOVERY; LATTICE-RELAXATION; MOLECULAR-DYNAMICS; EPR SPECTROSCOPY; STATE DNP; POLARIZATION; LINEWIDTHS

Klíčová slova v angličtině

PARAMAGNETIC-RESONANCE-SPECTRA; ELECTRON DOUBLE-RESONANCE; FREQUENCY-MODULATION; SATURATION RECOVERY; LATTICE-RELAXATION; MOLECULAR-DYNAMICS; EPR SPECTROSCOPY; STATE DNP; POLARIZATION; LINEWIDTHS

Autoři

MARKO, A.; SOJKA, A.; LAGUTA, O.; NEUGEBAUER, P.

Rok RIV

2022

Vydáno

28.08.2021

Nakladatel

Royal Society of Chemistry

Místo

CAMBRIDGE

ISSN

1463-9084

Periodikum

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Svazek

23

Číslo

32

Stát

Spojené království Velké Británie a Severního Irska

Strany od

17310

Strany do

17322

Strany počet

13

URL

https://pubs.rsc.org/en/content/articlelanding/2021/CP/D0CP06071B

Plný text v Digitální knihovně

http://hdl.handle.net/11012/203059

BibTex

@article{BUT173164,
  author="Andriy {Marko} and Antonín {Sojka} and Oleksii {Laguta} and Petr {Neugebauer}",
  title="Simulation of nitrogen nuclear spin magnetization of liquid solved nitroxides",
  journal="PHYSICAL CHEMISTRY CHEMICAL PHYSICS",
  year="2021",
  volume="23",
  number="32",
  pages="17310--17322",
  doi="10.1039/d0cp06071b",
  issn="1463-9076",
  url="https://pubs.rsc.org/en/content/articlelanding/2021/CP/D0CP06071B"
}