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Murai反应中芳香酮邻位C–H键活化的区域选择性的理论研究 被引量:1
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作者 唐艳辉 李慧 李龙飞 《中国科学:化学》 CAS CSCD 北大核心 2017年第6期787-793,共7页
钌催化剂RuH_2(CO)(PPh_3)_3使Murai反应中芳香酮β位C–H键的催化活化反应具有极高的产率与选择性.本文采用密度泛函(DFT)方法研究了钌配合物催化芳香酮邻位C–H键活化的反应机理,剖析了芳香酮C–H键活化反应中产生区域选择性的原因.... 钌催化剂RuH_2(CO)(PPh_3)_3使Murai反应中芳香酮β位C–H键的催化活化反应具有极高的产率与选择性.本文采用密度泛函(DFT)方法研究了钌配合物催化芳香酮邻位C–H键活化的反应机理,剖析了芳香酮C–H键活化反应中产生区域选择性的原因.计算结果表明,C–H键的活化位垒为1.1 kcal/mol,从反应动态学角度很好地解释了该反应的区域选择性.通过路径a与路径b的比较,发现C=C双键更容易插入到Ru–H键而不是Ru–C键中.另外,无论C–C键形成(C–C活化过程)出现在路径a的烯烃插入基元反应,还是出现在路径b的还原消除基元反应,C–C键形成步骤都是整个催化反应的决速步骤.与路径a和b比较,反应路径c中C–C键形成过程的空间位阻较大,能垒也更高. 展开更多
关键词 C–H活化 murai反应 区域选择性 密度泛函理论 钌催化剂
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Professor Jun Murai Appointed vip Professor of Tsinghua
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《Tsinghua Science and Technology》 SCIE EI CAS 2008年第1期46-46,共1页
Professor Jun Murai, distinguished IT expert in Japan and Vice President of Keio University, was appointed Tsinghua vip Professor on December 10, 2007. Tsinghua Deputy Vice President He Jiankun attended the conferra... Professor Jun Murai, distinguished IT expert in Japan and Vice President of Keio University, was appointed Tsinghua vip Professor on December 10, 2007. Tsinghua Deputy Vice President He Jiankun attended the conferral ceremony and presented the honorary appointment book to Professor Jun Murai. Professor Sun Jiaguang, Dean of School of Information Science and Technology, also attended the ceremony. "In the course of building the university into a world class university, we are keen on exchanging views and resources with other distinguished universities and scholars in the world," said Deputy Vice President He. After the conferral ceremony, Professor Jun Murai delivered a speech on the Next Generation Internet. Professor Jun Murai is the Japan's foremost IT expert and most authoritative policy-maker on informatization and industrialization. He has made significant contributions to internet development in Japan and the Asia Pacific Region and received many awards from international organizations and the Japanese government. 展开更多
关键词 JUN Professor Jun murai Appointed vip Professor of Tsinghua
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