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• W3127670312 abstract "Abstract Recently, it was found that nitromethane (CH 3 NO 2 ) can be activated into a useful nitrogenating reagent for the synthesis of amide and nitrile compounds. In this work, the mechanisms of CH 3 NO 2 activation are explored in detail by extensive DFT calculations. In aqueous triflic acid (HOTf) solution, the formal 1,3‐H‐shift of CH 3 NO 2 into transient CH 2 =NO 2 H is identified as the rate‐limiting step over a barrier of 29.6 kcal/mol, followed by multistep acid hydrolysis to cleave the C=N bond to form NH 3 OH + (and HCOOH) as final product. In contrast, in non‐aqueous acetic acid (AcOH) solution with electrophilic Tf 2 O and nucleophilic HCOOH additives, the C=N bond is cleaved by sequential steps of H 2 O elimination, electrophilic Tf 2 O activation, nucleophilic HCOOH addition and acetate/TfO − exchange, affording AcONH 3 + as more reactive nitrogenating reagent for Beckmann‐type reactions." @default.
• W3127670312 created "2021-02-15" @default.
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• W3127670312 date "2021-02-23" @default.
• W3127670312 modified "2023-10-01" @default.
• W3127670312 title "Mechanistic Insights for Nitromethane Activation into Reactive Nitrogenating Reagents" @default.
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• W3127670312 doi "https://doi.org/10.1002/cctc.202100086" @default.
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