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- W2333262670 abstract "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. All simulations were performed using density functional theory (DFT) with quantum tunneling factors estimated using the Eckart model. This study provides proof that the presence of an electron donating group in the chemical environment of the abstracted hydrogen atoms can lead to lower activation energies and higher rate coefficients for abstraction whereas the presence of an electron withdrawing group leads to opposite effects." @default.
- W2333262670 created "2016-06-24" @default.
- W2333262670 creator A5034349404 @default.
- W2333262670 creator A5063800135 @default.
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- W2333262670 date "2014-03-03" @default.
- W2333262670 modified "2023-09-23" @default.
- W2333262670 title "Quantum Mechanical Investigation on Bimolecular Hydrogen Abstractions in Butyl Acrylate-Based Free Radical Polymerization Processes" @default.
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- W2333262670 doi "https://doi.org/10.1021/jp500082f" @default.
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