Abstract
The effects of substituents on the addition-fragmentation reaction, P · + S=C(Z)SR → PSC·(Z)SR → PSC(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.
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