...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Organometallics >Mechanism and Regioselectivity of the Iron-Catalyzed Hydroboration of N-Heteroarenes: A Computational Study
【24h】

Mechanism and Regioselectivity of the Iron-Catalyzed Hydroboration of N-Heteroarenes: A Computational Study

机译：N-杂烯烃铁催化水的机理和区域选择性：计算研究

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

Iron complex Cp*(Ph2PC6H4S)Fe was recently reported to regioselectively catalyze the hydroboration of N-heteroarenes with pinacolborane (HBpin). Density functional calculations were performed to elucidate the reaction mechanism and to rationalize the regioselectivity. Three different reaction pathways were considered, and the hydrogen atom transfer pathway was found to be the most favorable one. The reaction started with a hydrogen atom transfer from pyridine-HBpin complex to the metal center of the catalyst. This leads to the generation of a pyridine-Bpin radical and an iron(III)-hydride intermediate. Then, the hydrogen atom can be transferred to either ortho- or para-position of the borylated N-heteroarenes, affording the corresponding products. The origin of the regioselectivity was found to be interaction-controlled from distortion/interaction analysis. The suggested mechanism can rationalize very well the regioselectivity of all other N-heteroarene substrate.
机译：最近据报道铁络合物CP *（pH2PC6H4S）Fe以泛硼硼烷（HBPIN）区域选择性地催化N-杂烯的水。 进行密度函数计算以阐明反应机制并合理化区域选择性。 考虑了三种不同的反应途径，发现氢原子转移途径是最有利的。 反应从催化剂的金属中心从吡啶-HBPin复合物开始氢原子转移。 这导致产生吡啶-Bpin自由基和铁（III） - 氢化氢中间体。 然后，可以将氢原子转移到硼酸化的N-杂烷的邻晶或对 - 位置，得到相应的产物。 发现区域选择性的起源是与变形/相互作用分析相互作用。 建议的机制可以非常良好地合理化所有其他N-杂种酸乙烯基材的区域选择性。

著录项

  • 来源
    《Organometallics》 |2019年第17期|共11页
  • 作者

    Chen Jia-Yi; Liao Rong-Zhen;

  • 作者单位

    Huazhong Univ Sci &

    Technol Key Lab Mat Chem Energy Convers &

    Storage Hubei Key Lab Bioinorgan Chem &

    Mat Med Minist Educ Sch Chem &

    Chem Engn Hubei Key Lab Ma Wuhan 430074 Peoples R China;

    Huazhong Univ Sci &

    Technol Key Lab Mat Chem Energy Convers &

    Storage Hubei Key Lab Bioinorgan Chem &

    Mat Med Minist Educ Sch Chem &

    Chem Engn Hubei Key Lab Ma Wuhan 430074 Peoples R China;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 元素有机化合物;
  • 关键词

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