Halogen-dependent electronic regulation of reactivity and acetylcholinesterase recognition in halomethyl acetates: a predictive DFT-docking framework
Mahmood Dahham Abed Abed·Niyazi Bulut·Omar M. Saeed Younus Tahhan·Ahmed Muhsin Mohammed Youns Fto·Hanifi Kebiroglu
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 ne