DFT Study of the SNAr Reactions of 1‐Chloro‐2‐nitro‐ and 1‐Phenoxy‐2‐nitro‐benzenes with Aniline in Acetonitrile and Toluene: Concerted or Multistep Mechanism?
Oluwakemi A. Oloba‐Whenu,
Chukwuemeka Isanbor
Abstract:Computational studies to determine the rate constants and thermodynamic properties of the nucleophilic aromatic substitution reactions of 4‐R‐1‐chloro‐2,6‐dinitrobenzenes 1, 6‐R‐1‐chloro‐2,4‐dinitrobenzenes 2 and some of the corresponding 1‐phenoxy derivatives 3 and 4 with aniline in the gas phase, acetonitrile and toluene is reported at the M06‐2x/6‐31g+(d,p) level of theory; R=H, NO2, CF3, CN and ring N. Formation of the Meisenheimer complex intermediate was observed in all cases and its stability was depend… Show more
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