EPR Spectra Hyperfine Structure of Fluorine‐Containing Nitroxide Radicals in Liquid Solutions: Prediction by DFT

EPR Spectra Hyperfine Structure of Fluorine‐Containing Nitroxide Radicals in Liquid Solutions: Prediction by DFT Full article

Journal

Magnetic Resonance in Chemistry
ISSN: 0749-1581 , E-ISSN: 1097-458X

Output data

Year: 2025, Volume: 63, Number: 4, Pages: 322-327 Pages count : 6 DOI: 10.1002/mrc.5513

Authors

Matveev Mikhail V. ^1,2 , Lunkov Sergei S. ^1,3 , Chumakova Natalia A. ^1,2

Affiliations

1	Department of Chemistry, Moscow State University, Moscow, Russian Federation
2	N.N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Science, Moscow, Russian Federation
3	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Science, Moscow, Russian Federation

Spin trap method allows receiving important information about the structure of short-living intermediate radicals involved in chemical processes. Commonly, the product of a spin trap reaction with an intermediate radical is identified based on the hyperfine structure of its EPR spectrum. However, such identification can be significantly complicated for novel radicals whose spectra are unknown. In this work, we propose a semiquantitative low-cost computation method that allows predicting the hyperfine structure of EPR spectra of the α-phenyl-N-tert-butylnitrone (PBN) adducts with fluorine-containing radicals. The scheme was tested for several radicals containing from 0 to 4 fluorine atoms.

Matveev M. , Lunkov S. , Chumakova N.
EPR Spectra Hyperfine Structure of Fluorine‐Containing Nitroxide Radicals in Liquid Solutions: Prediction by DFT
Magnetic Resonance in Chemistry. 2025. V.63. N4. P.322-327. DOI: 10.1002/mrc.5513 WOS Scopus OpenAlex

Web of science:	WOS:001411562300001
Scopus:	2-s2.0-85216777897
OpenAlex:	W4407093648

DB	Citing
OpenAlex	1
Web of science	1
Scopus	1