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New Advances of Free-Radical Reactions in Organic Chemistry

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: 20 November 2025 | Viewed by 697

Special Issue Editor

Special Issue Information

Dear Colleagues,

Free radicals are chemical species that contain one or more unpaired electrons in their external orbitals. These species exhibit remarkable reactivity. These species were discovered at the beginning of the 20th century thanks to the work of Fenton, Haber, and Wilstätter. In particular, Gomberg’s works are notable, as he isolated the first organic free radical, the triphenylmethyl radical, in 1900. From these seminal works, the field of free-radical chemistry received great attention during the 20th century, and a wide number of processes based on these species have been developed.

In fact, the synthetic application of free-radical reactions has steadily increased with time. Nowadays, radical reactions can often be found driving the key steps of complex synthetic procedures oriented toward the construction of natural products and other molecules. The use of several reagents, such as organometallic compounds and photoredox procedures, to generate and control these species represents relevant progress in this field in recent decades.

In this Special Issue, we will collect original research articles, communications, and review papers that cover the latest news in this field, especially in the context of the development of new useful reactions and their application to the synthesis of interesting objectives.

The suggested topics include, but are not limited to, the following:

  • New advances in the development of free-radical reactions;
  • Applications to the synthesis of bioactive compounds;
  • Free radicals in the preparation of functional materials;
  • New free-radical procedures based on photoredox and photocatalysis;
  • Theoretical studies of free-radical processes.

Prof. Dr. José Justicia
Guest Editor

Manuscript Submission Information

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Keywords

  • free-radical reactions
  • organic chemistry
  • organic synthesis
  • fotoredox reactions
  • organometallics reactions
  • computational calculations
  • free radicals in biology
  • free radicals in green chemistry

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Published Papers (1 paper)

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Research

28 pages, 5779 KiB  
Article
Theoretical Insight into Antioxidant Mechanisms of Trans-Isoferulic Acid in Aqueous Medium at Different pH
by Agnieszka Kowalska-Baron
Int. J. Mol. Sci. 2025, 26(12), 5615; https://doi.org/10.3390/ijms26125615 - 11 Jun 2025
Viewed by 293
Abstract
This study presents the first comprehensive theoretical investigation of the antioxidant mechanisms of trans-isoferulic acid against hydroperoxyl (HOO) radicals in aqueous solution, using the DFT/M062X/6-311+G(d,p)/PCM method. Thermodynamic and kinetic parameters, including reaction energy barriers and bimolecular rate constants, were determined for [...] Read more.
This study presents the first comprehensive theoretical investigation of the antioxidant mechanisms of trans-isoferulic acid against hydroperoxyl (HOO) radicals in aqueous solution, using the DFT/M062X/6-311+G(d,p)/PCM method. Thermodynamic and kinetic parameters, including reaction energy barriers and bimolecular rate constants, were determined for the three major pathways: hydrogen transfer (HT), radical adduct formation (RAF), and single electron transfer (SET). The results indicate that, at physiological pH, the RAF mechanism is both more exergonic and approximately eight-times faster than HT. At a higher pH, where the phenolate anion dominates, antioxidant activity is enhanced by an additional fast, diffusion-limited SET pathway. Isoferulic acid was also found to effectively chelate Fe2+ ions at pH 7.4 and above, forming stable complexes that could inhibit Fenton-type hydroxyl radical generation. Moreover, its strong UV absorption suggests a role in limiting photo-induced free radical formation. These findings not only clarify the antioxidant behavior of isoferulic acid but also provide novel theoretical insights applicable to related phenolic compounds. The compound’s multi-target antioxidant profile highlights its potential as a photoprotective agent in sunscreen formulations. Full article
(This article belongs to the Special Issue New Advances of Free-Radical Reactions in Organic Chemistry)
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