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

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 13 C-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.