Comparative Theoretical Study of the Ring-Opening Polymerization of Caprolactam vs Caprolactone Using QM/MM Methods

ACS Catalysis ◽  
2013 ◽  
Vol 3 (6) ◽  
pp. 1397-1405 ◽  
Author(s):  
Brigitta Elsässer ◽  
Iris Schoenen ◽  
Gregor Fels
Keyword(s):  
Ring Opening ◽  
Theoretical Study ◽  
Ring Opening Polymerization

The Radical Ring-Opening Polymerization of Cyclic Ketene Acetals Revisited: An Experimental and Theoretical Study

2020 ◽  
Author(s):  
Antoine Tardy ◽  
Noémie Gil ◽  
Christopher M. Plummer ◽  
Didier Siri ◽  
Didier Gigmes ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Radical Polymerization ◽  
Kinetic Modeling ◽  
In Silico ◽  
Ring Opening ◽  
Theoretical Study ◽  
Ring Opening Polymerization ◽  
Radical Ring ◽  
Cyclic Ketene Acetals ◽  
Ketene Acetals

Radical Ring-Opening polymerization (rROP) of Cyclic Ketene Acetals (CKAs) combines the advantages of both ring-opening and radical polymerization thereby allowing the robust production of polyesters. In this article we investigate in detail the radical ring-opening polymerization of model CKA monomers and demonstrate by the combination of DFT calculations and kinetic modeling using PREDICI software that we are now able to predict <i>in silico</i> the ring-opening ability of CKA monomers<br>

Mechanism of Ring-Opening Polymerization of 1,5-Dioxepan-2-one andl-Lactide with Stannous 2-Ethylhexanoate. A Theoretical Study

2001 ◽  
Vol 34 (12) ◽  
pp. 3877-3881 ◽  
Author(s):  
Maria Ryner ◽  
Kajsa Stridsberg ◽  
Ann-Christine Albertsson ◽  
Henrik von Schenck ◽  
Mats Svensson
Keyword(s):  
Ring Opening ◽  
Theoretical Study ◽  
Ring Opening Polymerization

Theoretical Study on the Ring-Opening Polymerization of ε-Caprolactone by [YMeX(THF)5]+with X = BH4, NMe2

2011 ◽  
Vol 30 (6) ◽  
pp. 1326-1333 ◽  
Author(s):  
Nicolas Susperregui ◽  
Mathias U. Kramer ◽  
Jun Okuda ◽  
Laurent Maron
Keyword(s):  
Ring Opening ◽  
Theoretical Study ◽  
Ring Opening Polymerization

Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide

2014 ◽  
Vol 1044 ◽  
pp. 29-35 ◽  
Author(s):  
Chanchai Sattayanon ◽  
Watit Sontising ◽  
Jitrayut Jitonnom ◽  
Puttinan Meepowpan ◽  
Winita Punyodom ◽  
...  
Keyword(s):  
Ring Opening ◽  
Theoretical Study ◽  
Ring Opening Polymerization ◽  
Cyclic Esters ◽  
Mechanism And Kinetics ◽  
Kinetics Of

The Radical Ring-Opening Polymerization of Cyclic Ketene Acetals Revisited: An Experimental and Theoretical Study

2020 ◽  
Author(s):  
Antoine Tardy ◽  
Noémie Gil ◽  
Christopher M. Plummer ◽  
Didier Siri ◽  
Didier Gigmes ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Radical Polymerization ◽  
Kinetic Modeling ◽  
In Silico ◽  
Ring Opening ◽  
Theoretical Study ◽  
Ring Opening Polymerization ◽  
Radical Ring ◽  
Cyclic Ketene Acetals ◽  
Ketene Acetals

Radical Ring-Opening polymerization (rROP) of Cyclic Ketene Acetals (CKAs) combines the advantages of both ring-opening and radical polymerization thereby allowing the robust production of polyesters. In this article we investigate in detail the radical ring-opening polymerization of model CKA monomers and demonstrate by the combination of DFT calculations and kinetic modeling using PREDICI software that we are now able to predict <i>in silico</i> the ring-opening ability of CKA monomers<br>

Phosphoric and phosphoramidic acids as bifunctional catalysts for the ring-opening polymerization of ε-caprolactone: a combined experimental and theoretical study

2011 ◽  
Vol 2 (10) ◽  
pp. 2249 ◽  
Author(s):  
Damien Delcroix ◽  
Aline Couffin ◽  
Nicolas Susperregui ◽  
Christophe Navarro ◽  
Laurent Maron ◽  
...  
Keyword(s):  
Ring Opening ◽  
Theoretical Study ◽  
Ring Opening Polymerization ◽  
Bifunctional Catalysts

Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone

2016 ◽  
Vol 1090 ◽  
pp. 17-22 ◽  
Author(s):  
Atichart Silawanich ◽  
Sairoong Muangpil ◽  
Nawee Kungwan ◽  
Puttinan Meepowpan ◽  
Winita Punyodom ◽  
...  
Keyword(s):  
Ring Opening ◽  
Theoretical Study ◽  
Ring Opening Polymerization ◽  
Efficiency Comparison
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