烷基化
替代(逻辑)
亲核取代
化学
取代反应
亲核细胞
计算化学
药物化学
催化作用
有机化学
计算机科学
程序设计语言
作者
Damian Antoniak,Bartosz Pałuba,Tymoteusz Basak,Kacper Błaziak,Michał Barbasiewicz
标识
DOI:10.1002/chem.202201153
摘要
Alkylation of nitroarenes via Vicarious Nucleophilic Substitution (VNS) was tested experimentally and modelled with DFT calculations. Mechanistic studies reveal intrinsic differences between reactions of archetypal carbanion precursor PhSO2 CH2 Cl, and alkyl phenyl sulfones, in which benzenesulfinate acts as a leaving group. Accordingly, for the latter precursors steric hindrance develops at the β-elimination step, that raises energy barrier and results in the formation of byproducts.
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