Synthesis, Characterization and Molecular Modeling of Novel Oxoethyl methacrylate Polymers

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dc.contributor.authorKayacik Bilir, Seray
dc.contributor.authorCankaya, Nevin
dc.contributor.authorKebiroglu, Mehmet Hanifi
dc.date.accessioned2026-06-19T06:39:37Z
dc.date.available2026-06-19T06:39:37Z
dc.date.issued2025
dc.departmentMalatya Turgut Özal Üniversitesi
dc.description.abstractThe monomer 2-(2-methoxyphenylamino)-2-oxoethyl methacrylate (2MPAEMA) was synthesized and polymerized for the first time into its homopolymer and a copolymer with methyl methacrylate via free-radical polymerization. Structural verification was conducted using FT-IR and NMR spectroscopy, while thermal analysis confirmed the two-stage decomposition of both polymers. Quantum chemical calculations at the B3LYP/LanL2DZ level supported the experimental data, revealing significant intramolecular interactions, electronic delocalization, and thermal stability. The homopolymer exhibited a narrower HOMO-LUMO gap (4.954 eV) than the copolymer (5.207 eV), implying enhanced charge-transport potential. Molecular Electrostatic Potential and Density of States analyses further confirmed well-defined charge distribution and greater orbital overlap in the homopolymer. These results provide new insights into the structure-property relationships of 2MPAEMA-based polymers, highlighting their potential for optoelectronic, sensing, and thermoresponsive applications. Future studies will explore their biological activity and functional performance in targeted environments. FT-IR/NMR, thermal analysis, and DFT collectively indicate that 2MPAEMA polymers are wide-band gap and thermally robust, suggesting their suitability as dielectric matrices or UV-absorbing hosts.
dc.description.sponsorshipAnatolian University Libraries Consortium; Graduate Education Institute
dc.description.sponsorshipThis study was created from S.K.B. master's thesis and we thank the Graduate Education Institute. The authors thank ANKOS (Anatolian University Libraries Consortium) for providing financial support.
dc.identifier.doi10.1021/acsomega.5c05759
dc.identifier.endpage42932
dc.identifier.issn2470-1343
dc.identifier.issue37
dc.identifier.orcid0000-0002-6079-4987
dc.identifier.orcid0000-0002-6764-3364
dc.identifier.pmid41018604
dc.identifier.scopus2-s2.0-105016594472
dc.identifier.scopusqualityQ1
dc.identifier.startpage42913
dc.identifier.urihttps://doi.org/10.1021/acsomega.5c05759
dc.identifier.urihttps://hdl.handle.net/20.500.12899/5709
dc.identifier.volume10
dc.identifier.wosWOS:001568195100001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofAcs Omega
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20260612
dc.subject[Keyword Not Available]
dc.titleSynthesis, Characterization and Molecular Modeling of Novel Oxoethyl methacrylate Polymers
dc.typeArticle

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