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

Authors : İsa DEGİRMENCİ

Pages : 149-162

Doi:10.18596/jotcsa.1003469

View : 10 | Download : 9

Publication Date : 2022-02-28

Article Type : Research Paper

Abstract :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++Ginsert ignore into journalissuearticles values(d,p); level of theory. For this purpose, a comparative investigation was carried out by modeling hydrogen abstraction from thiols insert ignore into journalissuearticles values(kHA); and addition reaction to monomers insert ignore into journalissuearticles values(ki);, which is considered a side reaction. It was confirmed that the 2,2-dimethoxy-2-phenylacetophenone insert ignore into journalissuearticles values(DMPA); initiator is a suitable thiol-ene initiator except for the polymerization of electron-deficient or conjugated monomers. It was determined that the azobisisobutyronitrile insert ignore into journalissuearticles values(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.
Keywords : Thiol ene polymerization, density functional theory, reaction kinetics, structure reactivity relationships