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- W1772609295 abstract "In this study propagation kinetics of free radical polymerization of N-methylacrylamide (NMAAm) is studied with density functional theory calculations. The propagation rate constant ratio of N,N-dimethylacrylamide (DMAAm) and NMAAm (kNMAAm/kDMAAm) is evaluated via model reactions at dimeric stage. The most favorable modes of addition is shown to be determined by the steric effects and hydrogen bonding interactions between the reactive fragments. Gauche and trans orientations are preferred as the least energetic additions in pro-meso and pro-racemo attacks, respectively. Benchmark studies with various density functionals (M05-2X, M06-2X, MPWB1K, BMK) combined with 6-311 + G(3df,2p) basis set assess the calculations. The kNMAAm/kDMAAm ratio obtained in this study is in line with the experimental value. The addition reaction barrier via dimeric associates in case of NMAAm does not yield significant difference than the barrier via monomeric species." @default.
- W1772609295 created "2016-06-24" @default.
- W1772609295 creator A5035981369 @default.
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- W1772609295 date "2015-01-13" @default.
- W1772609295 modified "2023-09-27" @default.
- W1772609295 title "A Quantum Mechanical Study on the Propagation Kinetics ofN-methylacrylamide: Comparison WithN,N-Dimethylacrylamide in Free Radical Polymerization" @default.
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- W1772609295 doi "https://doi.org/10.1002/mats.201400096" @default.
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