Quantum mechanical investigation on bimolecular hydrogen abstractions in butyl acrylate-based free radical polymerization processes.

The present computational study focuses on the investigation of bimolecular hydrogen abstractions that can occur during free radical polymerization (FRP) processes. In particular, several hydrogen abstractions from four monomers (butyl acrylate, BA; styrene, ST; butyl methacrylate, BMA; vinyl acetate, VA) and three different backbone chains (poly-BA, poly-BA-co-VA, and poly-BA-co-ST) have been studied. The aim is to provide an overview of the kinetics for all possible intermolecular hydrogen abstraction reactions from all chemical species present in a bulk FRP as well as to support the understanding of the influence of chemical environment on hydrogen abstractions.

Quantum chemistry investigation of fluorinated polymer systems of industrial interest.

In this work, the free-radical polymerization (FRP) of widely used fluorinated monomers was investigated. Computational studies were conducted to assess the FRP kinetics of each binary copolymerization between vinylidene fluoride (VDF), hexafluoropropylene (HFP), and tetrafluoroethylene (TFE). More specifically, all calculations were performed using density functional theory (DFT), and the B3LYP level of theory was used to optimize structures and determine absolute minimum energy geometries, whereas the electronic energies were estimated using B3LYP/6-31G(d,p) as well as a higher level of theory, MPWB1K/6-31G(d,p).

Quantum chemistry investigation of secondary reaction kinetics in acrylate-based copolymers.

Recently, a growing amount of attention has been focused on the influence of secondary reactions on the free radical polymerization features and the properties and microstructure of the final polymer, particularly in the context of acrylate copolymers. One of the most challenging aspects of this research is the accurate determination of the corresponding reaction kinetics. In this paper, this problem is addressed using quantum chemistry.