Theory and Applications of Thiyl Radicals in Polymer Chemistry

Michelle Coote, Isa Degirmenci

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

Abstract

Sulfur-centered radicals are important intermediates in radical-based polymerization processes, such as thiol-ene, thiol-yne, and certain free-radical polymerizations. They are also important in the repair mechanism of certain classes of self-healing materials. This chapter outlines these applications, with a special emphasis on their mechanistic aspects, as clarified by computational chemistry. Based on a review of the literature, we outline structure-reactivity considerations in reagent design for these processes, explain why sulfur-centered radical addition reactions are so reactive despite their thermodynamic unfavorability, and clarify the mechanism by which dithiuram-based self-healing polymers undergo reshuffling
Original languageEnglish
Title of host publicationComputational Quantum Chemistry
Subtitle of host publicationInsights into Polymerization Reactions
EditorsMasoud Soroush
Place of PublicationNetherlands
PublisherElsevier Ltd
Chapter6
Pages195-218
Number of pages34
ISBN (Print)9780128159835
DOIs
Publication statusPublished - 2019
Externally publishedYes

Keywords

  • Thiol
  • chain transfer agents
  • thiol-ene polymerization
  • thiol-yne polymerization
  • self-healing polymers

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