https://github.com/pierre-24/publi-ecobat-nitroxides

A publication about nitroxides (aminoxyls) and their redox potential in solution (including electrolytes and ion-pairs), by Dr. P. Beaujean.
https://github.com/pierre-24/publi-ecobat-nitroxides

open-data publication-code publication-repository quantum-chemistry

Last synced: about 1 month ago
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A publication about nitroxides (aminoxyls) and their redox potential in solution (including electrolytes and ion-pairs), by Dr. P. Beaujean.

• Host: GitHub
• URL: https://github.com/pierre-24/publi-ecobat-nitroxides
• Owner: pierre-24
• Created: 2024-05-25T12:58:49.000Z (7 months ago)
• Default Branch: master
• Last Pushed: 2024-11-11T10:11:33.000Z (about 2 months ago)
• Last Synced: 2024-11-11T11:24:10.658Z (about 2 months ago)
• Topics: open-data, publication-code, publication-repository, quantum-chemistry
• Language: PostScript
• Homepage: https://doi.org/10.1016/j.molliq.2024.126207
• Size: 3.89 MB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# Solvent effects on the prediction of redox potentials: application to nitroxides

## About the paper

A publication about nitroxides (aminoxyls) and their redox potential in solution (including electrolytes and ion-pairs), by Dr. [P. Beaujean](https://pierrebeaujean.net).

*This paper investigates the impact of solute-solvent interactions on the redox potentials of nitroxides, with a focus on ionic interactions caused by the presence of electrolytes found in different environment such as batteries. The analysis of various nitroxide families shows that ion-substituent interactions, especially in aromatic systems, significantly influence complex stability. Indeed, the counterion typically prefers to position near the substituent. However, in acetonitrile, the hydroxylamine anion and its cation show strong interactions when the cation is near the nitroxyl moiety. The study also confirm that an electrostatic interaction model can predict the effects of substituents, aromaticity, and ring size on redox potentials of nitroxides. Concerning the impact of the environment, solute-ion interactions  and ion-pairs formation play a crucial role in modulating the redox potential.*

**Citation:** P. Beaujean, *J. Mol. Liq.* **2024**, *414*, 126207 ([10.1016/j.molliq.2024.126207](https://doi.org/10.1016/j.molliq.2024.126207)).

## About the repository

This repository contains the [structures](./structures), the [curated data](./data), the [analysis scripts](./analyses), [the source for other images](./im), and the text.

The original data set (frequency calculations) is available at .

**Latest PDFs:** [main text](https://github.com/pierre-24/publi-nitroxides/releases/download/latest/Main_Text.pdf), [supporting info](https://github.com/pierre-24/publi-nitroxides/releases/download/latest/Supporting_Info.pdf).