Kinetic Study of the Free Radical Copolymerization of Methyl Methacrylate with 2-Perfluorooctyl Ethyl Methacrylate by Quantum Computational Approach

Fluorinated copolymers with perfluoroalkyl side chains have widespread use in applications requiring superior technology due to their unique surface properties. Kinetic analysis of copolymerization fluorinated acrylates conventional is necessary synthesize such efficiently. However, kinetic investigation reactions are limited the literature experimental difficulties. In this study, methyl methacrylate 2-perfluorooctyl ethyl toluene medium using AIBN initiator was investigated quantum chemistry postulates as an alternative methods. Reaction rate constants (kp) for propagation were determined transition state theory. A terminal effect models used examine four different addition involving monomeric and dimeric radicals monomers both self- cross-propagation. Reactant product conformations optimized a DFT method PBE0 function. The Evans-Polanyi relationship calculate cross-propagation monomers. results showed that reactivity ratio found be higher than methacrylate. addition, it observed reaction conditions caused random polymer structure self cross propagation.