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DFT investigation on the mechanisms of Csp(3)-H functionalization of glycine derivatives induced by radical cation salt

机译：基于阳离子盐诱导的甘氨酸衍生物CSP（3）-H官能化机制的DFT调查

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摘要

The mechanisms for the reaction between ethyl 2-(p-tolylamino)acetate and phenylethylene have been investigated at the M06-L-D3/6-311+G(d,p) level, and the SMD model was applied to simulate the solvent. The computational results suggest that the Csp(3)-H functionalization of ethyl 2-(p-tolylamino)acetate has two possible paths; then there are three probable paths (I, II or III) to yield the final product. In path I, one D-A addition reaction could produce the product compound; finally, the oxidative dehydrogenation could yield the product with the assistance of O-2. The additive InCl3 can accelerate the D-A reaction via four possible paths, and the NOFF, FMOT and Fukui function can be applied to analyze the D-A reaction, while in paths II and III, the formed radical intermediate would go through a series of addition reaction, oxidation reaction, ring-closure reaction and oxidative dehydrogenation to yield the final product. The results could provide valuable insights into these types of interactions and related ones.
机译：在M06-L-D3 / 6-311 + G（D，P）水平下研究了2-（甲酰氨基）乙酸乙酯和苯基乙烯之间的反应的机制，并施加SMD模型以模拟溶剂。计算结果表明，乙酸乙酯的CSP（3）-H官能化具有两个可能的路径;然后存在三种可能的路径（I，II或III），得到最终产品。在路径I中，一种D-A加成反应可以产生产物化合物;最后，氧化脱氢可以在O-2的辅助中产生产品。所述添加剂InCl3可加速通过四个可能的路径的DA反应，并将NOFF，FMOT和福井功能可以应用到分析DA反应，而在路径II和III中，所形成的自由基中间体将经过一系列加成反应，氧化反应，闭环反应和氧化脱氢以产生最终产物。结果可以为这些类型的互动和相关的结果提供有价值的见解。

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  • 来源
    《New Journal of Chemistry》 |2020年第7期|共14页
  • 作者

    Zhou Da-Gang; Wang Peng;

  • 作者单位

    China West Normal Univ Coll Chem &

    Chem Engn Chem Synth &

    Pollut Control Key Lab Sichuan Prov Inst Synth &

    Applicat Funct Mat Shida Rd 1 Nanchang 637002 Jiangxi Peoples R China;

    China West Normal Univ Coll Chem &

    Chem Engn Chem Synth &

    Pollut Control Key Lab Sichuan Prov Inst Synth &

    Applicat Funct Mat Shida Rd 1 Nanchang 637002 Jiangxi Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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