• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Theoretical investigation of gold-catalyzed oxidative C-sp3-C-sp2 bond formation via aromatic C-H activation
【24h】

Theoretical investigation of gold-catalyzed oxidative C-sp3-C-sp2 bond formation via aromatic C-H activation

机译：通过芳族C-H活化形成金催化的氧化C-sp3-C-sp2键的理论研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The mechanisms of Selectfluor-mediated Au-catalyzed intramolecular C-sp3-C-sp2 cross-coupling reaction involving direct aryl C-sp2-H functionalization have been investigated theoretically. Several pathways involving the oxidation of alkylgold(I) (Cycle I), phosphine Au(I) precatalyst (Cycle II), gold(I) pi-alkene complex (Cycle III) and arylgold(I) (Cycle IV) by Selectfluor, respectively, were examined. Our calculation results suggested the following: (1) Cycles I and II are preferred over Cycles III and IV, and the reaction would undergo the energy favored pathways (Cycles I and II), which is further confirmed by stereochemical analysis; (2) Cycle I is competitive with Cycle II, and the rate-determining steps of these two cycles are oxidation of Au(I) species by Selectfluor; (3) water has been found to participate in the catalytic reaction and decrease the activation energy barrier of the reductive elimination.
机译：从理论上研究了Selectfluor介导的Au催化的分子内C-sp3-C-sp2交叉偶联反应涉及直接芳基C-sp2-H官能化的机理。 Selectfluor通过Selectfluor氧化烷基金（I）（周期I），膦Au（I）预催化剂（周期II），金（I）π-烯烃络合物（周期III）和芳基金（I）（周期IV）的几种途径，分别进行了检查。我们的计算结果表明：（1）循环I和II优先于循环III和IV，反应将经历能量有利的途径（循环I和II），这通过立体化学分析进一步得到证实; （2）第一个循环与第二个循环竞争，这两个循环的决定速率的步骤是Selectfluor氧化Au（I）物种; （3）已发现水参与催化反应并降低还原消除的活化能垒。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号