Role of Initiator Structure on Thiol-Ene Polymerization: A Comprehensive Theoretical Study
Journal of the Turkish Chemical Society, Section A: Chemistry, cilt.9, sa.1, ss.149-162, 2022 (Scopus, TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 9 Sayı: 1
- Basım Tarihi: 2022
- Doi Numarası: 10.18596/jotcsa.1003469
- Dergi Adı: Journal of the Turkish Chemical Society, Section A: Chemistry
- Derginin Tarandığı İndeksler: Scopus, TR DİZİN (ULAKBİM)
- Sayfa Sayıları: ss.149-162
- Anahtar Kelimeler: density functional theory, reaction kinetics, structure-reactivity relationships, Thiol-ene polymerization
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
The effect of initiator nature on thiol-ene polymerization was elaborated in this work 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 azobis(isobutyronitrile) (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.