Kayacik Bilir, SerayCankaya, NevinKebiroglu, Mehmet Hanifi2026-06-192026-06-1920252470-1343https://doi.org/10.1021/acsomega.5c05759https://hdl.handle.net/20.500.12899/5709The 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.eninfo:eu-repo/semantics/openAccess[Keyword Not Available]Article10.1021/acsomega.5c0575910374291342932410186042-s2.0-105016594472Q1WOS:001568195100001Q20000-0002-6079-49870000-0002-6764-3364