Coote, Michelle; Izgorodina, Ekaterina; Cavigliasso, German; Roth, Marion; Busch, Markus; Barner-Kowollik, Christopher
The kinetics and thermodynamics of the addition-fragmentation equilibrium in fluorodithioformate (S=C(F)SR; F-RAFT) mediated polymerization of styrene and vinyl acetate were investigated via high-level ab initio molecular orbital calculations. The fragmentation efficiencies of a wide range of leaving groups (R = C(CH3)2CN, CH2CN, C(CH3)2Ph, CH(Ph)CH3, CH2Ph, CH(COOCH3)CH3, CH2COOCH3, CH(OCOCH3), CH2-OCOCH3, C(CH3)3, CH2CH3, CH3) were also investigated. The calculations confirm earlier...[Show more]
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