Fig. 5: DFT calculation to simulate the chain propagations and chain-end coupling processes when using BiCl3 as an initiator.
From: Cationic-anionic synchronous ring-opening polymerization
A Proposed intermediates (IM) and transition states (TS) for the pathway of MOZ, CL propagation and chain-end coupling using BiCl3 as an initiator. B Free energy profiles for each IM and TS calculated by DFT. DFT data suggested that CL propagation is a more thermodynamically favorable pathway than coupling of chain-ends. The energy barrier difference between the transition state of CL propagation (TS3) and coupling reaction (TS5) is 15.7 kcal/mol.
