Ruthenium(II)-PNN pincer complex catalyzed dehydrogenation of benzyl alcohol to ester: A DFT study
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- 作者：Jingcong Taoa ; jingcongtao@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Chinayinhl@upc.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Li Wena ; Xiaobo Lva ; Yong Qia ; Hailiang Yinb
- 关键词：Ruthenium(II)-PNN pincer complex ; Dehydrogenation ; Benzyl alcohol ; Ester ; Density functional theory
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 April 2016
- 年：2016
- 卷：1110
- 期：Complete
- 页码：24-31
- 全文大小：1458 K
文摘
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The dehydrogenation of primary alcohol to ester catalyzed by the ruthenium(II)-PNN pincer complex has been studied.
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The catalytic cycle includes three stages.
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Two dehydrogenation reactions occur via the β-H elimination mechanism rather than the BDHT mechanism.
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At the second stage, the coupling reaction requires alcohol or the ruthenium catalyst as mediator.
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The formation of hemiacetal through the alcohol-mediated pathway is kinetically favorable.