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Conformational Sampling over Transition-Metal-Catalyzed Reaction Pathways: Toward Revealing Atroposelectivity.

Joshua A KammeraadSoumik DasAlonso J ArgüellesFareed Bhasha SayyedPaul M Zimmerman
Published in: Organic letters (2024)
The Py-Conformational-Sampling (PyCoSa) technique is introduced as a systematic computational means to sample the configurational space of transition-metal-catalyzed stereoselective reactions. When applied to atroposelective Suzuki-Miyaura coupling to create axially chiral biaryl products, the results show a range of mechanistic possibilities that include multiple low-energy channels through which C-C bonds can be formed.
Keyphrases
  • transition metal
  • room temperature
  • molecular dynamics
  • molecular dynamics simulations
  • single molecule
  • ionic liquid