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.
Thiol-ene polymerization density functional theory reaction kinetics structure-reactivity relationships
THE SCIENTIFIC AND TECHNOLOGICAL RESEARCH COUNCIL OF TURKEY
217Z073
I. Degirmenci is thankful to the Scientific and Technological Research Council of Turkey (TUBITAK, Project Number: 217Z073) for funding and usage of computing resources.
217Z073
Birincil Dil | İngilizce |
---|---|
Konular | Polimer Bilimi ve Teknolojileri |
Bölüm | Makaleler |
Yazarlar | |
Proje Numarası | 217Z073 |
Yayımlanma Tarihi | 28 Şubat 2022 |
Gönderilme Tarihi | 1 Ekim 2021 |
Kabul Tarihi | 28 Aralık 2021 |
Yayımlandığı Sayı | Yıl 2022 Cilt: 9 Sayı: 1 |