Direct Sₙ2 or Sₙ2X manifold─mechanistic study of ion-pair-catalyzed carbon(sp³)-carbon(sp³) bond formation

• Main Authors: Lee, Richmond, Chao, Chi Bong Eric, Ban, Xu, Tan, Siu Min, Yu, Haibo, Hyland, Christopher J. T., Tan, Choon-Hong
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2023
• Subjects: Science::Chemistry; Leaving-Group; Basis-Sets
• Online Access: https://hdl.handle.net/10356/164028
• Institution: Nanyang Technological University

Density functional theory (DFT) is used in this work to predict the mechanism for constructing congested quaternary-quaternary carbon(sp3)-carbon(sp3) bonds in a pentanidium-catalyzed substitution reaction. Computational mechanistic studies were carried out to investigate the proposed SN2X manifold,...