Microstructure analysis of copolymers of substituted itaconimide and methyl methacrylate: experimental and computational investigation

摘要

We present the microstructure analysis of copolymers of N-phenylitaconimide (PI) and methyl methacrylate (MMA) using experiment and computational study. The microstructure of copolymers, synthesized via atom transfer radical polymerization (ATRP) method, is characterized using C-13-NMR spectroscopy and elemental analysis. The copolymerization reactions are studied using the density functional theory (B3LYP/6-31 + G(d) level) and the reactivity ratios for the monomers are estimated from the rate constants of propagation (k(p)). Excellent agreement between the calculated and experimentally determined triad fractions is obtained when the polymeric species are modeled as trimers with the penultimate unit effect.