Interpretation of reactivity in radical polymerization?Radicals, monomers, and transfer agents: Beyond theQ-e scheme

Jenkins, A. D.

doi:10.1002/(sici)1099-0518(19990115)37:2<113::aid-pola1>3.0.co;2-c

Cited by 36 publications

(56 citation statements)

References 37 publications

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“…But Equation 1 may be limited because of the shortage of the values of r 12 and r 21 . The Q-e scheme can be used to estimate the monomer reactivity ratios with following equations [1][2][3] [ ] …”

Section: Introductionmentioning

confidence: 99%

“…In addition, the parameter e may reflect the supposed permanent electric charge resulting in mutual attraction or repulsion between the two monomers (or radicals). Published studies show that the parameter Q is dependent on the reaction free energy of the free-radical reaction and the electronegativity of the monomer (or the average electronegativity of the monomer and the radical); and the parameter e is related to the electronegativity of the monomer or both the monomer and the corresponding radical [1][2][3] . Although very widely used, the Q-e scheme has serious shortcomings.…”

Section: Introductionmentioning

confidence: 99%

“…For example, the assumption that permanent electric charges exist on all the species involved, including hydrocarbons, is very unlikely. Moreover, the assumption that the polarity of a monomer being identical to that of the corresponding radical derived from that monomer is under debate [1,[3][4][5] .…”

Section: Introductionmentioning

confidence: 99%

“…Recently, the Revised Patterns Scheme, the U-V scheme, has greatly improved both its accessibility and its accuracy, which can be expressed by Equation 4 [3][4][5][6] . …”

Section: Introductionmentioning

confidence: 99%

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Prediction of Monomer Reactivity in Radical Copolymerizations from Transition State Quantum Chemical Descriptors

et al. 2013

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Abstract:In comparison with the Q-e scheme, the Revised Patterns Scheme: the U, V Version (the U-V scheme) has greatly improved both its accessibility and its accuracy in interpreting and predicting the reactivity of a monomer in free-radical copolymerizations. Quantitative structure-activity relationship (QSAR) models were developed to predict the reactivity parameters u and v of the U-V scheme, by applying genetic algorithm (GA) and support vector machine (SVM) techniques. Quantum chemical descriptors used for QSAR models were calculated from transition state species with structures C

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…Recently, the Revised Patterns Scheme, the U-V scheme, has greatly improved both its accessibility and its accuracy, which can be expressed by Equation 4 [3][4][5][6] . …”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Prediction of Monomer Reactivity in Radical Copolymerizations from Transition State Quantum Chemical Descriptors

et al. 2013

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“…1 The Q-e scheme, as the most widely used general reactivity scheme, is remarkably useful in the interpretation of the reactivity of a monomer in freeradical copolymerizations. 2,3 In the scheme, the parameter Q measures the general reactivity of a monomer (or a radical) and energetic properties (i.e. thermodynamic properties); the parameter e measures some polar properties of a monomer (or a radical), i.e.…”

Section: Introductionmentioning

confidence: 99%

Support Vector Machine Regression for Reactivity Parameters of Vinyl Monomers

Yu¹,

Wang

Chen³

2011

J. Chil. Chem. Soc.

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Recently, the support vector machine (SVM), as a novel type of learning machine, has been introduced to solve chemical problems. In this study, ε-support vector regression (ε-SVR) and ν-support vector regression (ν-SVR) were, respectively, used to construct quantitative structure-property relationship (QSPR) models of Q and e parameters in the Q-e scheme, which is remarkably useful in the interpretation of the reactivity of a monomer in free-radical copolymerizations. The quantum chemical descriptors used to developed the SVR models were calculated from styrene and radicals with structures CH 3 CH 2 C 1The optimum ε-SVR model of lnQ (C= 9, ε =0.05 and γ =0.2) and the optimum ν-SVR model of e (C=100, ν = 0.5 and γ =0.4) produced low root mean square (rms) errors for prediction sets: 0.318 and 0.266, respectively. Thus, applying SVR to predict parameters Q and e is successful.

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Copolymers

Ballard

2023

Kirk-Othmer Encyclopedia of Chemical Technology

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This article provides an overview of the preparation, properties, use, and characterization of synthetic copolymers. The range of different copolymer structures that can be synthesized using current methods is detailed and the current IUPAC‐recommended nomenclature for naming these structures is explained. Techniques for the production of copolymers are discussed, with an emphasis on the types of copolymers and copolymer structures attainable through each polymerization technique. Industrially important random, alternating, block, graft, star, and hyperbranched copolymers are described in terms of the processes used to produce them and the properties achieved. Their main uses and major producers are also detailed.

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Interpretation of reactivity in radical polymerization?Radicals, monomers, and transfer agents: Beyond theQ-e scheme

Cited by 36 publications

References 37 publications

Prediction of Monomer Reactivity in Radical Copolymerizations from Transition State Quantum Chemical Descriptors

Prediction of Monomer Reactivity in Radical Copolymerizations from Transition State Quantum Chemical Descriptors

Support Vector Machine Regression for Reactivity Parameters of Vinyl Monomers

Copolymers

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