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

Abstract

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.