Theoretical studies of iron(III)-catalyzed intramolecular C-H amination of azides

被引：17
作者：
Li, Juan [1 ]
Wu, Caihong [1 ]
Zhang, Qi [1 ]
Yan, Bo [2 ]
机构：
[1] Jinan Univ, Dept Chem, Guangzhou 510632, Guangdong, Peoples R China
[2] Chinese Acad Sci, Guangzhou Inst Geochem, State Key Lab Organ Geochem, Guangzhou 510640, Guangdong, Peoples R China
来源：
DALTON TRANSACTIONS | 2013年 / 42卷 / 40期
基金：
中国国家自然科学基金;
关键词：
EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; POLARIZATION FUNCTIONS; ORGANIC AZIDES; ARYL AZIDES; MECHANISM; ENERGIES; BONDS; DFT; AMIDATION;
D O I：
10.1039/c3dt51954f
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Density functional theory calculations have been carried out to study the reaction mechanism of the [Fe-III(F20TPP)Cl] catalyzed C-H amination reaction. The calculations show that the classical three-step mechanism for other metals (Ru, Rh, Ir and Zn), including N-2 liberation, C-N bond formation and 1,2-hydrogen shift, does not fit the iron(III)-catalyzed system. After N2 liberation, the favorable reaction pathway for the iron(III)-catalyzed system is a 1,2-hydrogen shift preceding C-N bond formation, i.e., a H-abstraction/radical rebound mechanism.
引用
收藏
页码：14369 / 14373
页数：5
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