ArticleACS omega2025
Synthesis, Characterization and Molecular Modeling of Novel Oxoethyl methacrylate Polymers.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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Who cites it
3 citing papers in PubMed.
- Multifaceted In Silico and DFT-Based Analysis of 2‑Aminosuccinic Acid on Ferroptosis-Related Targets.ACS omega · 2026Article
- Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analyses.Journal of computer-aided molecular design · 2026Article
- Halogen-dependent electronic regulation of reactivity and acetylcholinesterase recognition in halomethyl acetates: a predictive DFT-docking framework.Journal of computer-aided molecular design · 2026Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The 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.
Identifiers
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Registered trials
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