Coote, Michelle; Izgorodina, Ekaterina; Krenske, Elizabeth; Busch, Markus; Barner-Kowollik, Christopher
We present the first ab initio simulation of a reversible addition fragmentation chain transfer (RAFT) polymerization. Using ab initio molecular orbital theory, we calculate the equilibrium constants for the first eight addition-fragmentation steps in the cyanoisopropyl dithiobenzoate-mediated polymerization of styrene. We then simulate the concentration profiles for the RAFT agent, and its unimeric and dimeric adducts, assuming standard experimental parameters for styrene homopolymerization...[Show more]
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