Mechanistic insights into Ni–Al co-catalyzed alkyne carbophosphination enabled by C–P bond activation

2025/01/01 by Congcong Huang, Y. LI, Juan Li · 1 voice
Chemistry · #Asymmetric Hydrogenation and Catalysis #Organometallic Complex Synthesis and Catalysis #Catalytic Cross-Coupling Reactions

paper · doi:10.1039/d5qo00453e

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/26

Abstract

DFT calculations reveal the Ni–Al cooperative mechanism in C–P bond activation, emphasizing the role of AlMe 2 Cl in stabilizing transition states, the effect of PPh 3 on efficiency, and the influence of substituents.

Citations

• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
• Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
• Formulation of the reaction coordinate
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
• Density-functional thermochemistry. III. The role of exact exchange
• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
• Synergistic Dual Transition Metal Catalysis
• Efficient evaluation of electrostatic potential with computerized optimized code

Discussions

• 👉 Be sure to check out the research from Juan Li et al. at Jinan University 📢 Mechanistic insights into Ni–Al co-catalyzed #alkyne carbophosphination enabled by C–P bond activation #OCF_research [bsky, 0 points, 0 comments]