Computational Tools for Nitroxide Design

Nicholas S. Hill, Benjamin B. Noble, Fergus J.M. Rogers, Alfred K.K. Fung, Michelle L Coote

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

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Abstract

Nitroxides are a class of molecules that exhibit a wide range of chemical properties, the most significant and useful of which is their stability as radical species. This radical stability has been utilised for a wide range of chemical applications, including nitroxide-mediated polymerisations, as fluorescent probes, and in electron paramagnetic resonance spectroscopy. They are also able to undergo reversible oxidation and reduction, which has been harnessed in batteries, solar cells, synthesis and even as medicinal antioxidants. The many and various properties of nitroxides and their applications have been explored throughout this book; this chapter will focus primarily on the methods and considerations for simulating their properties and reactivity.
Original languageEnglish
Title of host publicationNitroxides
Subtitle of host publicationSynthesis, properties and applications
EditorsOlivier Ouari, Didier Gigmes
Place of PublicationCambridge
PublisherRoyal Society Chemistry
Chapter6
Pages213-262
Number of pages50
ISBN (Electronic)9781788019651, 9781788019668
ISBN (Print)9781788017527
Publication statusPublished - 2021
Externally publishedYes

Keywords

  • Commputation
  • Tools
  • Nitroxide
  • Design

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