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DFT Investigation on the Mechanism of Catalytic Reaction between 3-Diazoindolin-2-Imines and N-ethylaniline Catalyzed by Rh2(Oct)4
Chemical Physics ( IF 2.3 ) Pub Date : 2019-12-17 , DOI: 10.1016/j.chemphys.2019.110661
Da-Gang Zhou

The mechanisms between 3-diazoindolin-2-imines and N-ethylaniline catalyzed by Rh2(Oct)4 have been investigated using M06-L-D3 method with 6-31+G(d,p) basis set for nonmetallic elements and SDD basis set for Rh atom, and the SMD model was applied to simulate the solvent of toluene. The computational results suggest that this reaction could decrease the energy barrier with the participation of Rh2(Oct)4 in path IV. Fukui functions and dual descriptor were used to predict the active sites. The results could provide valuable insights into these types of interactions and related ones.



中文翻译:

DFT研究Rh 2(Oct)4催化3-重氮吲哚-2-亚胺与N-乙基苯胺催化反应的机理

采用M6- L-D3方法,以6-31 + G(d,p)为非金属元素,SDD为基础,研究了Rh 2(Oct)4催化3-重氮吲哚-2-亚胺与N-乙基苯胺之间的反应机理。以Rh原子为基础,并采用SMD模型模拟了甲苯的溶剂。计算结果表明,该反应可通过在路径IV中加入Rh 2(Oct)4来降低能垒。使用Fukui函数和双重描述符来预测活动位点。结果可以提供对这些类型的交互和相关交互的有价值的见解。

更新日期:2019-12-18
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