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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Mechanistic insight into the regioselectivity of Pd(II)-catalyzed C-H functionalization of N-methoxy cinnamamide
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Mechanistic insight into the regioselectivity of Pd(II)-catalyzed C-H functionalization of N-methoxy cinnamamide

机译：对Pd（II）的区域选择性的机械洞察 - 催化N-甲氧基肉桂酰胺的C-H官能化

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摘要

Computational studies have been applied to gain insight into the mechanism of Pd(II) catalyzed alpha-C-H functionalization of N-methoxy cinnamamide. The results show that the whole catalytic cycle proceeds via sequential six steps, including (i) catalyst Pd(t-BuNC)(2) oxidation with O-2, (ii) O-H deprotonation, (iii) t-BuNC migratory insertion to the Pd-C bond, (iv) acyl migration, (v) C-H activation and (vi) reductive elimination. The regioselectivity for different C-H activation sites depends on the coordination structures of alpha-C or beta-C to the palladium(II) center. The coordination of alpha-C to the palladium(II) center shows a regular planar quadrilateral structure, which is stable. However, the beta-C coordinating to the palladium(II) center mainly exhibits a distorted quadrilateral structure, which is relatively unstable. Thus, the barrier of alpha-C-H activation is much lower than that of beta-C-H activation. The present results provide a deep understanding of the site-selectivity of C-H activation.
机译：已经应用计算研究以获得对N-甲氧基肉桂酰胺的PD（II）催化α-C-H官能化的机理。结果表明，整个催化循环通过顺序六步进行，包括（i）催化剂Pd（T-BUNC）（2）氧化与O-2，（II）OH去质子化，（III）T-BUNC迁移插入PD-C键，（IV）酰基迁移，（v）CH激活和（VI）还原消除。不同C-H激活位点的区域选择性取决于α-C或β-C的配位结构，达到钯（II）中心。 α-C至钯（II）中心的协调显示常规的平面四边形结构，该结构是稳定的。然而，与钯（II）中心协调的β-C主要表现出扭曲的四边形结构，这是相对不稳定的。因此，α-C-H激活的屏障远低于β-C-H激活的屏障。本结果对C-H激活的位点选择性提供了深刻的理解。

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    Fan Weixi; Sun Chuanzhi; Huang Fang; Liu Jianbiao; Zhao Xue; Sheng Xiehuang; Chen Dezhan;

  • 作者单位

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Minist Educ Shandong Prov Key Lab Clean Prod Fine Jinan 250014 Peoples R China;

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Minist Educ Shandong Prov Key Lab Clean Prod Fine Jinan 250014 Peoples R China;

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Minist Educ Shandong Prov Key Lab Clean Prod Fine Jinan 250014 Peoples R China;

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Minist Educ Shandong Prov Key Lab Clean Prod Fine Jinan 250014 Peoples R China;

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Minist Educ Shandong Prov Key Lab Clean Prod Fine Jinan 250014 Peoples R China;

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Minist Educ Shandong Prov Key Lab Clean Prod Fine Jinan 250014 Peoples R China;

    Shandong Normal Univ Coll Chem Chem Engn &

    Mat Sci Collaborat Innovat Ctr Functionalized Probes Chem Minist Educ Shandong Prov Key Lab Clean Prod Fine Jinan 250014 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;无机化学;
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