Mechanistic Insight into the 1,3,2-Diazaphospholene-Catalyzed Reductant (HBpin/NH3BH3)‑Controlled Reaction of Allyl 2‑Phenylacrylate: Claisen Rearrangement or Hydrogenation?

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 125; no. 39; pp. 8658 - 8667
• Main Authors: Yang, Linlin, Zhang, Shuoqi, Zeng, Guixiang
• Format: Journal Article
• Language: English
• Published: American Chemical Society 07.10.2021
• Subjects: A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

Mechanistic study on the 1,3,2-diazaphospholene (1)-catalyzed reduction reaction of allyl 2-phenylacrylate 4 with HBpin or ammonia borane (AB) was systematically performed by the density functional theory (DFT) method. When HBpin is employed as the reductant, the reductive Ireland–Claisen (IC) rearr...