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DFT Modeling of Organocatalytic Ring-Opening Polymerization of Cyclic Esters: A Crucial Role of Proton Exchange and Hydrogen Bonding

by Ilya Nifant’ev 1,2,* and Pavel Ivchenko 1,2,*
1
Chemistry Department, M.V. Lomonosov Moscow State University, 1 Leninskie Gory Str., Building 3, 119991 Moscow, Russia
2
A.V. Topchiev Institute of Petrochemical Synthesis RAS, 29 Leninsky Pr., 119991 Moscow, Russia
*
Authors to whom correspondence should be addressed.
Polymers 2019, 11(12), 2078; https://doi.org/10.3390/polym11122078
Received: 24 November 2019 / Revised: 5 December 2019 / Accepted: 11 December 2019 / Published: 12 December 2019
(This article belongs to the Section Polymer Synthesis)
Organocatalysis is highly efficient in the ring-opening polymerization (ROP) of cyclic esters. A variety of initiators broaden the areas of organocatalysis in polymerization of different monomers, such as lactones, cyclic carbonates, lactides or gycolides, ethylene phosphates and phosphonates, and others. The mechanisms of organocatalytic ROP are at least as diverse as the mechanisms of coordination ROP; the study of these mechanisms is critical in ensuring the polymer compositions and architectures. The use of density functional theory (DFT) methods for comparative modeling and visualization of organocatalytic ROP pathways, in line with experimental proof of the structures of the reaction intermediates, make it possible to establish these mechanisms. In the present review, which continues and complements our recent manuscript that focused on DFT modeling of coordination ROP, we summarized the results of DFT modeling of organocatalytic ROP of cyclic esters and some related organocatalytic processes, such as polyester transesterification. View Full-Text
Keywords: density functional theory; lactones; lactides; cyclic carbonates; cyclic phosphates; ring-opening polymerization; organocatalysis density functional theory; lactones; lactides; cyclic carbonates; cyclic phosphates; ring-opening polymerization; organocatalysis
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Nifant’ev, I.; Ivchenko, P. DFT Modeling of Organocatalytic Ring-Opening Polymerization of Cyclic Esters: A Crucial Role of Proton Exchange and Hydrogen Bonding. Polymers 2019, 11, 2078.

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