Quantum Chemical Studies of RAFT Polymerization

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

Abstract

Quantum chemistry allows one to predict, from first principles, the energetics of chemical reactions. One can also use the calculations to visualize the electron density and how the atoms rearrange along a reaction path. This information can be used to elucidate reaction mechanisms, make first principles predictions of kinetics and thermodynamics, and provide insights into the origin of structure–reactivity trends. Quantum chemistry is particularly useful for complicated multi-step processes such as reversible addition−fragmentation chain transfer (RAFT) polymerization [1] because, on the one hand, information about the kinetics and
structure–reactivity trends are essential in choosing optimal RAFT agents and reaction conditions, and because, on the other hand, there is no experimental method for directly measuring the individual rate coefficients.
Original languageEnglish
Title of host publicationRAFT Polymerization:
Subtitle of host publicationMethods, Synthesis and Applications
EditorsGraeme Moad, Ezio Rizzardo
Place of PublicationGermany
PublisherWiley-VCH
Chapter6
Pages139-185
Number of pages47
Edition2nd
ISBN (Electronic)9783527821341, 9783527821365, 9783527821358
ISBN (Print)9783527344956
Publication statusPublished - 2021
Externally publishedYes

Keywords

  • Quantum
  • Chemical
  • RAFT Polymerization

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