Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
4 years ago

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

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

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17303924

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.