Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates:  Structure−Reactivity Relationship

2007 ◽  
Vol 40 (26) ◽  
pp. 9590-9602 ◽  
Author(s):  
I. Deǧirmenci ◽  
D. Avcı ◽  
V. Aviyente ◽  
K. Van Cauter ◽  
V. Van Speybroeck ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Free Radical ◽  
Radical Polymerization ◽  
Density Functional ◽  
Free Radical Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Structure Reactivity Relationship

Accurate density functional theory (DFT) protocol for screening and designing chain transfer and branching agents for LDPE systems

2018 ◽  
Vol 3 (1) ◽  
pp. 228-242 ◽  
Author(s):  
Ivan Konstantinov ◽  
Sean Ewart ◽  
Hayley Brown ◽  
Christopher Eddy ◽  
Jonathan Mendenhall ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Free Radical ◽  
Radical Polymerization ◽  
Density Functional ◽  
Chain Transfer ◽  
Free Radical Polymerization ◽  
Reaction Pathways ◽  
Functional Theory

This work emphasizes the importance of considering multiple reaction pathways when estimating the rate parameters for free radical polymerization using DFT.

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