Publication: Role of Initiator Structure on Thiol-Ene Polymerization: A Comprehensive Theoretical Study
| dc.authorscopusid | 36950668800 | |
| dc.contributor.author | Degirmenci, Isa | |
| dc.date.accessioned | 2025-12-10T23:22:23Z | |
| dc.date.issued | 2022 | |
| dc.department | Ondokuz Mayıs Üniversitesi | en_US |
| dc.department-temp | [Degirmenci] I., Department of Chemical Engineering, Ondokuz Mayis Üniversitesi, Samsun, Turkey | en_US |
| dc.description.abstract | 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. © 2022, Turkish Chemical Society. All rights reserved. | en_US |
| dc.identifier.doi | 10.18596/jotcsa.1003469 | |
| dc.identifier.endpage | 162 | en_US |
| dc.identifier.issn | 2149-0120 | |
| dc.identifier.issue | 1 | en_US |
| dc.identifier.scopus | 2-s2.0-85127481779 | |
| dc.identifier.scopusquality | Q3 | |
| dc.identifier.startpage | 149 | en_US |
| dc.identifier.trdizinid | 506505 | |
| dc.identifier.uri | https://doi.org/10.18596/jotcsa.1003469 | |
| dc.identifier.uri | https://search.trdizin.gov.tr/en/yayin/detay/506505/role-of-initiator-structure-on-thiol-ene-polymerization-a-comprehensive-theoretical-study | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12712/35567 | |
| dc.identifier.volume | 9 | en_US |
| dc.institutionauthor | Degirmenci, Isa | |
| dc.language.iso | en | en_US |
| dc.publisher | Turkish Chemical Society | en_US |
| dc.relation.ispartof | Journal of the Turkish Chemical Society, Section A: Chemistry | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Density Functional Theory | en_US |
| dc.subject | Reaction Kinetics | en_US |
| dc.subject | Structure-Reactivity Relationships | en_US |
| dc.subject | Thiol-Ene Polymerization | en_US |
| dc.title | Role of Initiator Structure on Thiol-Ene Polymerization: A Comprehensive Theoretical Study | en_US |
| dc.type | Article | en_US |
| dspace.entity.type | Publication |