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Abstract <p>A theoretical study was conducted on the insertion reaction of nitrenoid HNLiF with CH<sub>3</sub>X (X = F, Cl, Br) using DFT M06-2X and QCISD methods. The calculation results indicate that there is a precursor complex and a transition state connecting the reactants and products along the potential energy surface. The substituent effect and solvation effect on the reaction were considered. The elucidation of these insertion reaction mechanisms provides a new reaction mode for the synthesis of carbon-nitrogen bond.</p>

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Theoretical Investigation on the Insertion Reaction of Nitrenoid HNLiF with CH3X (X = F, Cl, Br)

  • 期刊论文

  • 发表日期：

    2025年3月1日

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  • Mengxin Guo,
  • Shuo Wu,
  • Bingfei Yan,
  • Xinming Xu,
  • Wenzuo Li

摘要

Abstract

A theoretical study was conducted on the insertion reaction of nitrenoid HNLiF with CH3X (X = F, Cl, Br) using DFT M06-2X and QCISD methods. The calculation results indicate that there is a precursor complex and a transition state connecting the reactants and products along the potential energy surface. The substituent effect and solvation effect on the reaction were considered. The elucidation of these insertion reaction mechanisms provides a new reaction mode for the synthesis of carbon-nitrogen bond.