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

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.