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Intramolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study
ChemCatChem ( IF 4.5 ) Pub Date : 2017-11-08 09:08:29 , DOI: 10.1002/cctc.201700839
Karan Bobuatong 1, 2, 3 , Hidehiro Sakurai 4 , Masahiro Ehara 1, 2
Affiliation  

Hydroamination mechanism: Density functional theory calculations have been used to investigate the mechanism of intramolecular hydroamination of unactivated alkenes by using primary amines on gold nanoclusters under aerobic conditions. The olefin activation mechanism was calculated to be the most energetically feasible of the three possible pathways, whereas the amine activation pathway suffered from a high activation barrier.

中文翻译:

金纳米团簇上未活化烯烃伯胺的分子内加氢胺化:DFT研究

加氢胺化机理:在有氧条件下,通过使用伯胺在金纳米团簇上使用密度泛函理论计算来研究未活化烯烃的分子内加氢胺化机理。计算出烯烃活化机理是三种可能途径中在能量上最可行的,而胺活化途径则具有较高的活化势垒。
更新日期:2017-11-08
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