Polymerization Mechanism of Conjugated Dienes in the Presence of Ziegler−Natta Type Catalysts:  Theoretical Study of Butadiene and Isoprene Polymerization with CpTiCl3−MAO Initiator

2000 ◽  
Vol 19 (4) ◽  
pp. 411-419 ◽  
Author(s):  
Andrea Peluso ◽  
Roberto Improta ◽  
Adolfo Zambelli
Keyword(s):  
Theoretical Study ◽  
Conjugated Dienes ◽  
Polymerization Mechanism ◽  
Isoprene Polymerization

Theoretical Study of Polymerization Mechanism ofp-Xylylene Based Polymers

2010 ◽  
Vol 114 (12) ◽  
pp. 4296-4303 ◽  
Author(s):  
Krzysztof Smalara ◽  
Artur Giełdoń ◽  
Maciej Bobrowski ◽  
Jarosław Rybicki ◽  
Cezary Czaplewski
Keyword(s):  
Theoretical Study ◽  
Polymerization Mechanism

scholarly journals Theoretical study of Aniline-Thiophene based Polymers

2017 ◽  
Vol 6 (2) ◽  
pp. 982-989
Author(s):  
P. P. Zamora Zamora
Keyword(s):  
Density Functional ◽  
Chemical Structure ◽  
Theoretical Study ◽  
Polymeric Films ◽  
Synthesis Process ◽  
Frontier Orbitals ◽  
Polymerization Mechanism ◽  
Conducting Materials ◽  
Reactivity Descriptor ◽  
Thiophene Based Polymers

In this work, two kinds of novel thiophene-aniline polymers, were studied through theoretical protocols in order to find new insights about the polymerization mechanism, the chemical structure and optical properties exhibited by this kind of conducting materials. The dual descriptor—a local reactivity descriptor derived from conceptual density functional theory— and the condensed electrophilic Fukui index were used to describe the most probable sites of polymerization. Frontier orbitals energies were calculated to predict the band gap of both polymeric films. All results demonstrated how theoretical protocols help in the understanding of chemical polymerization mechanism and in the prediction of relevant properties, which can accelerate the synthesis process of new monomers

Theoretical study on the polymerization mechanism of substituted maleimides by using a chiral catalyst with Zn2+

Tetrahedron ◽  
2003 ◽  
Vol 59 (33) ◽  
pp. 6301-6309 ◽  
Author(s):  
Kenzi Hori ◽  
Kazuaki Yoshimura ◽  
Hidetoshi Ohno ◽  
Kenjiro Onimura ◽  
Tsutomu Oishi
Keyword(s):  
Theoretical Study ◽  
Chiral Catalyst ◽  
Polymerization Mechanism
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