A Density Functional Theory Study of Poly (vinyl chloride) (PVC) Free Radical Polymerization

2011 ◽  
Vol 302 (1) ◽  
pp. 100-109 ◽  
Author(s):  
Danilo Cuccato ◽  
Marco Dossi ◽  
Davide Moscatelli ◽  
Giuseppe Storti
Keyword(s):  
Density Functional Theory ◽  
Free Radical ◽  
Radical Polymerization ◽  
Vinyl Chloride ◽  
Density Functional ◽  
Free Radical Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Poly Vinyl Chloride

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.

Neutral Aun (n = 3–10) clusters catalyze acetylene hydrochlorination: a density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38466-38473 ◽  
Author(s):  
Yang Wang ◽  
Mingyuan Zhu ◽  
Lihua Kang ◽  
Bin Dai
Keyword(s):  
Density Functional Theory ◽  
Vinyl Chloride ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrochlorination

The mechanisms of acetylene hydrochlorination to vinyl chloride catalyzed by neutral Au3–10 clusters were systematically investigated using density functional theory with the B3LYP/LANL2DZ function.

Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers

2005 ◽  
Vol 411 (1-3) ◽  
pp. 207-213 ◽  
Author(s):  
Philippe d’Antuono ◽  
Edith Botek ◽  
Benoît Champagne ◽  
Joris Wieme ◽  
Marie-Françoise Reyniers ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Vinyl Chloride ◽  
13C Nmr ◽  
Density Functional ◽  
Chemical Shifts ◽  
Functional Theory ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Poly Vinyl Chloride
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