2004
DOI: 10.1002/pola.20009
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Theoretical study of the free‐radical copolymerization of styrene with methyl methacrylate: Comparative study to the styrene–acrylonitrile monomer system

Abstract: Enthalpic and electronic terminal and penultimate unit effects in the free-radical copolymerization of styrene (S) with methyl methacrylate (M) were investigated by quantum mechanical calculations at 0 and 298 K. Total energies, zero-point energies scaled by a 0.96 factor, and thermal enthalpy corrections for all optimized structures were computed at the B3-LYP/6-31G(d) level of theory. Differences in enthalpies for elementary propagation reactions at 0 and 298 K did not exceed 0.6 kcal/mol. Enthalpic effects … Show more

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Cited by 8 publications
(5 citation statements)
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“…The reasons of the formation of alternate polymers by MA and olefins are still unclear in detail. The methods of quantum chemistry based on the density functional theory were successfully used for the analysis of different radical polymerization processes [50][51][52], including homo-and copolymerization of acrylates [53][54][55][56][57][58][59][60][61][62][63][64][65][66][67][68][69][70][71], acrylamides [70,72,73], and acrylonitrile [74]. However, as far as we know, DFT-based methods have not been extensively used for visualization and comprehensive analysis of the free radical alternating copolymerization of donor and cyclic acceptor monomers, except the publications of Matsumoto et al, devoted to the copolymerization of N-methylmaleimide (MMI) with olefins [75], and MA with 2,4-dimethylpenta-1,3-diene [76].…”
Section: Introductionmentioning
confidence: 99%
“…The reasons of the formation of alternate polymers by MA and olefins are still unclear in detail. The methods of quantum chemistry based on the density functional theory were successfully used for the analysis of different radical polymerization processes [50][51][52], including homo-and copolymerization of acrylates [53][54][55][56][57][58][59][60][61][62][63][64][65][66][67][68][69][70][71], acrylamides [70,72,73], and acrylonitrile [74]. However, as far as we know, DFT-based methods have not been extensively used for visualization and comprehensive analysis of the free radical alternating copolymerization of donor and cyclic acceptor monomers, except the publications of Matsumoto et al, devoted to the copolymerization of N-methylmaleimide (MMI) with olefins [75], and MA with 2,4-dimethylpenta-1,3-diene [76].…”
Section: Introductionmentioning
confidence: 99%
“…It is important to note that there have been several studies [41][42][43][44][45] including our recent work [46][47][48][49] on the theoretical modeling of free-radical polymerization and copolymerization kinetics by means of quantum-chemical approaches; however, the vast majority of these theoretical studies focus on the evaluation of kinetic parameters without incorporating solvent effects. Among few theoretical studies including solvent effects is the work by Thickett and Gilbert 50 where a simple Polarizable Continuum Model (PCM) 51,52 was used to model the AA propagation kinetics; though, the method used in this study turned out to be insufficient for a quantitative description of the reaction rate.…”
Section: Introductionmentioning
confidence: 99%
“…In many cases, the utility of these copolymers in a specific industrial application depends on the molecular weight and structural properties. In the past, the synthesis of acrylonitrile copolymers4–7 has been accomplished with conventional free‐radical procedures, which lack the ability to control the macromolecular structure and molecular weight.…”
Section: Introductionmentioning
confidence: 99%