Mechanisms of Csp3-H functionalization of ethyl 2-(methyl(p-tolyl)amino)acetate: A theoretical investigation

Add time:08/17/2019    Source:sciencedirect.com

The mechanisms for the Csp3-H functionalization of ethyl 2-(methyl(p-tolyl)amino)acetate have been investigated using DFT method at the M06-2X/6-31+G(d, p) level, and the SMD model was applied to simulate the solvent effect. The computational results show that the Csp3-H functionalization has four possible paths to generate intermediate radical. Then addition reaction happens between the radical and O2 molecule. Finally, the addition product can convert into 1,5-dimethylindoline-2,3-dione via two different paths. The results could provide valuable insights into these types of interactions and related ones.

We also recommend Trading Suppliers and Manufacturers of tolyl acetate (cas 1333-46-6). Pls Click Website Link as below: cas 1333-46-6 suppliers

Prev:Oxyalkylation of lignin with propylene carbonate: Influence of reaction parameters on the ensuing bio-based polyols
Next:ORIGINAL ARTICLESynthesis and crystal structure of 2-{5-[2-(2,6-dichlorophenylamino)benzyl]-4-p-tolyl-4H-1,2,4-triazol-3-ylthio}acetate)