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April 27, 2026The Journal of Organic Chemistry0 citations

Intramolecular Cyclization Mechanisms of 1-Aza-2-azoniaallene Salts

Computational Studies on the Intramolecular Cyclization on 1-Aza-2-azoniaallene Salts: C–N Bond Formation via the Nitrogen Rebound Mechanism

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Authors

DHDongfeng HuangHHHaili Hou

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Overview

Computational study reveals C–N bond formation mechanisms in nitrogen-containing compounds, highlighting reaction pathways.

Key Points

  • This research aims to investigate the cyclization mechanisms of 1-aza-2-azoniaallene salts and understand C–N bond formation through the nitrogen rebound mechanism.
  • Utilized density functional theory (DFT) to study the reaction pathways of two different 1-aza-2-azoniaallene salts.
  • Examined the dechlorination step and the influence of halophilic Lewis acids on the reactions.
  • Applied intrinsic reaction coordinate analysis and bonding evolution theory to elucidate the transition states.
  • The dechlorination step readily occurs in both reactions, facilitating C–N bond formation.
  • The resultant anions from halophilic Lewis acids minimally influence subsequent transformation steps.
  • C–N bond formation occurs via a nitrogen rebound mechanism through an asynchronous concerted transition state.

Cite This Study

Huang et al. (2026) studied this question.

synapsesocial.com/papers/69eefc6dfede9185760d3694https://doi.org/10.1021/acs.joc.5c03083
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