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	Computational design of metal-free catalysts for catalytic hydrogenation of imines
	Zhao, Lili; Li, Haixia; Lu, Gang; Wang, Zhi-Xiang
刊名	Dalton transactions
	2010
卷号	39期号:17页码:4038-4047
ISSN号	1477-9226
DOI	10.1039/b921941b
通讯作者	Wang, zhi-xiang(zxwang@gucas.ac.cn)
英文摘要	Using men=cme(2) as an imine model, computational chemistry has been applied to design metal-free hydrogenation catalysts. the implementation includes designing proper electronic structures to split h(2) and building appropriate chemical scaffolds to prevent possible side reactions which may deactivate the catalysts. interestingly, the designed catalysts bear resemblances to the well-known metal-ligand bifunctional hydrogenation catalysts in terms of both the activation principle and the hydrogenation mechanisms. the hydrogenations catalyzed by the designed catalysts proceed via two major steps, hydrogen activation and hydrogen transfer. the predicted energetics for completing the catalytic cycles indicate that these reactions have feasible kinetics and thermodynamics for experimental realizations under ambient conditions. we also showed how to improve the catalysis by using the "cooperative effect" and the non-bonding interactions. the reported catalysts can be the targets for experimental synthesis. the strategy can be borrowed to design similar catalysts.
WOS关键词	FRUSTRATED LEWIS PAIRS ; HETEROLYTIC DIHYDROGEN ACTIVATION ; RANEY-NICKEL CATALYSTS ; ORGANOCATALYTIC TRANSFER HYDROGENATION ; LIGAND BIFUNCTIONAL CATALYSIS ; ASYMMETRIC HYDROGENATION ; BINAP/1,2-DIAMINE-RUTHENIUM(II) COMPLEXES ; HOMOGENEOUS HYDROGENATION ; SELECTIVE HYDROGENATION ; DENSITY FUNCTIONALS
WOS研究方向	Chemistry
WOS类目	Chemistry, Inorganic & Nuclear
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000276633000004
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2412513
专题	中国科学院大学
通讯作者	Wang, Zhi-Xiang
作者单位	Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Lili,Li, Haixia,Lu, Gang,et al. Computational design of metal-free catalysts for catalytic hydrogenation of imines[J]. Dalton transactions,2010,39(17):4038-4047.
APA	Zhao, Lili,Li, Haixia,Lu, Gang,&Wang, Zhi-Xiang.(2010).Computational design of metal-free catalysts for catalytic hydrogenation of imines.Dalton transactions,39(17),4038-4047.
MLA	Zhao, Lili,et al."Computational design of metal-free catalysts for catalytic hydrogenation of imines".Dalton transactions 39.17(2010):4038-4047.

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