Fig. 5: Computational investigation of the reaction mechanism.

DFT-computed energy profiles (ΔG_sol, 223.15 K, at the SMD(THF)//B3LYP-D3(BJ)/6-311 + G(2d,p)//B3LYP/6-31 G(d,p) level of theory) for ring-opening polymerization (ROP) and 1,4-conjugate addition dimerization (dim) pathways of EVP by binary CTPB/urea (DU8).