Role of Initiator Structure on Thiol-Ene Polymerization: A Comprehensive Theoretical Study

Autor:	İsa DEGİRMENCİ
Jazyk:	angličtina
Rok vydání:	2021
Předmět:	Chemistry Polimer Bilimi Polymer Science reaction kinetics structure-reactivity relationships General Chemistry thiol-ene polymerization QD1-999 density functional theory Thiol-ene polymerization density functional theory reaction kinetics structure-reactivity relationships
Zdroj:	Volume: 9, Issue: 1 149-162 Journal of the Turkish Chemical Society Section A: Chemistry Journal of the Turkish Chemical Society, Section A: Chemistry, Vol 9, Iss 1, Pp 149-162 (2022)
ISSN:	2149-0120
Popis:	In this study, the effects of initiator structure on thiol-ene polymerization were investigated with two initiators, four thiols, and eight monomers by utilizing the M06-2X/6-31++G(d,p) level of theory. For this purpose, a comparative investigation was carried out by modeling hydrogen abstraction from thiols (kHA) and addition reaction to monomers (ki), which is considered a side reaction. It was confirmed that the 2,2-dimethoxy-2-phenylacetophenone (DMPA) initiator is a suitable thiol-ene initiator except for the polymerization of electron-deficient or conjugated monomers. It was determined that the azobisisobutyronitrile (AIBN) initiator could not give a homogeneous thiol-ene product regardless of the monomer structure. However, it has been found that aromatic thiols should be used to obtain relatively better results with this initiator.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7586590eb5a5c732b30a3c4dc45092db https://dergipark.org.tr/tr/pub/jotcsa/issue/65792/1003469 Zobrazit plný text záznamu