ArticleJournal of computer-aided molecular design2026
Halogen-dependent electronic regulation of reactivity and acetylcholinesterase recognition in halomethyl acetates: a predictive DFT-docking framework.
Article in Journal of computer-aided molecular design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- 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
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5 authors.
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Abstract
In this work, we propose a halogen-tuning framework that links electronic reactivity descriptors to enzyme recognition for halomethyl acetates (fluoromethyl, chloromethyl, and bromomethyl acetate). Density Functional Theory calculations were performed at the B3LYP/6-311G(d, p) level to explain structure property relationships across the F/Cl/Br substitution axis. Geometry optimization shows a systematic elongation of the C5-X bond (F < Cl < Br), while the ester carbonyl remains nearly invariant, suggesting a localized substituent effect. Frontier orbital energies analysis and global descriptors reveal that bromomethyl acetate is the softest and most electronically labile derivative, exhibiting the smallest HOMO-LUMO energy gap, whereas the fluorinated analogue demonstrates the highest kinetic stability. Simulated FT-IR,
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