Publication result detail

Simulation of nitrogen nuclear spin magnetization of liquid solved nitroxides

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

Original Title

Simulation of nitrogen nuclear spin magnetization of liquid solved nitroxides

English Title

Simulation of nitrogen nuclear spin magnetization of liquid solved nitroxides

Type

WoS Article

Original Abstract

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.

English abstract

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.

Keywords

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

Key words in English

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

Authors

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

RIV year

2022

Released

28.08.2021

Publisher

Royal Society of Chemistry

Location

CAMBRIDGE

ISBN

1463-9084

Periodical

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Volume

23

Number

32

State

United Kingdom of Great Britain and Northern Ireland

Pages from

17310

Pages to

17322

Pages count

13

URL

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

Full text in the Digital Library

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"
}

Documents

d0cp06071b