Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation

• Published in: Journal of physical organic chemistry Vol. 37; no. 3
• Main Authors: Chen, Bin, Da‐Gang Zhou, Li‐Jun Yang
• Format: Journal Article
• Language: English
• Published: Bognor Regis Wiley Subscription Services, Inc 01.03.2024
• Subjects: Acetonitrile; Alkenes; Amines; Benzene; Chemical reactions; Electron density; Electron spin; Electron transfer; Electrons; Reaction mechanisms; Shift reaction; Single electrons; Solvation; Solvent effect

The mechanism of Ag2CO3‐catalyzed reactions of acetonitrile, olefins, and amines was investigated by using the M06‐L‐D3/6‐311 + G(d,p) method and level, and solvation model based on solute electron density (SMD) model was applied to simulate the solvent effect. Calculations show that the Ag2CO3 coul...