Coote, Michelle2015-12-131089-5639http://hdl.handle.net/1885/76114High-level ab initio calculations of the forward and reverse rate coefficients have been performed for a series of prototypical reversible addition fragmentation chain transfer (RAFT) reactions: R· + S=C(Z)SCH3 → R-SC·(Z)SCH3, for R = CH 3, with Z = CKeywords: Addition reactions; Complexation; Molecular dynamics; Monomers; Nanostructured materials; Optimization; Polymerization; Polymers; Porous materials; Styrene; Substitution reactions; Thermodynamics; ab initio calculations; Chain transfer polymerization; Rat200510.1021/jp046131u2015-12-11