An ab initio guide to structure-reactivity trends in reversible addition fragmentation chain transfer polymerization

Elizabeth H. Krenske, Ekaterina I. Izgorodina, Michelle L. Coote

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19 Citations (Scopus)

Abstract

The effects of substituents on the addition-fragmentation reaction, P n· + S=C(Z)SR → PnSC·(Z)SR → PnSC(Z)=S + R·, of the reversible addition fragmentation chain transfer (RAFT) process have been studied via high-level ab initio calculations. A number of simple isodesmic quantities are introduced in order to rank the stabilities of the RAFT agents and the RAFT-adduct radicals, together with the efficiency of addition-fragmentation and of the overall chain transfer process. The stabilities of me RAFT agents and RAFT-adduct radicals are mainly affected by the Z group, while the chain transfer efficiency depends mainly on the R group. The rankings can be used as a first-reference guide for selecting an R and Z group for a given polymerization.

Original languageEnglish
Title of host publicationControlled/Living Radical Polymerization from Synthesis to Materials
Pages406-420
Number of pages15
Publication statusPublished - 1 Dec 2006
Externally publishedYes

Publication series

NameACS Symposium Series
Volume944
ISSN (Print)0097-6156

Cite this

Krenske, E. H., Izgorodina, E. I., & Coote, M. L. (2006). An ab initio guide to structure-reactivity trends in reversible addition fragmentation chain transfer polymerization. In Controlled/Living Radical Polymerization from Synthesis to Materials (pp. 406-420). (ACS Symposium Series; Vol. 944).