【摘 要】
：
The transformation of aromatic carbon-oxygen(CAr-O) bonds in lignin to useful chemical building blocks has great potential in biomass conversion.1a A Ni-catalyzed selective hydrogenolysis of aryl ethe
【机 构】
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Department of Chemistry,South University of Science and Technology of China,Shenzhen 518055 & Lab of
【出 处】
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第五届岭南有机化学论坛暨华南理工大学-兰州大学有机化学双边论坛
论文部分内容阅读
The transformation of aromatic carbon-oxygen(CAr-O) bonds in lignin to useful chemical building blocks has great potential in biomass conversion.1a A Ni-catalyzed selective hydrogenolysis of aryl ethers was recently developed,1b but the reaction mechanism(including the role of different additives) and the origin of the selectivity remains unclear.Our DFT calculations suggest two new and competitive mechanistic pathways:coordination of the excess base to the metal facilitates the rate-determining C-O activation step,followed by dissociation of the ArO-ligand,H2 activation through a Ni-OtBu bond to give HOtBu and finally reductive elimination to afford the arene product.2 Our results also show that the bulky and strong-donating NHC ligand is the key to a Ni(0)/Ni(Ⅱ) catalytic cycle,whereas the PR3 ligand favors a Ni(Ⅰ) catalytic cycle.
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