Aaron TS Template Library

Heck_Allenylation/2-t-BuPyrOx

Enantioselective Pd catalyzed addition of 2-methylbut-2-ene to 2-methylcyclohex-2-en-1-one using the chiral ligand ligand 2-t-Bu-PyrOx.

TS structures computed at the M06/6-31+G(d)/LANDL2DZ level of theory by Wiest et al., as well as additional conformations arising from ring puckering.

See Zhang, C.; Tutkowski, B.; DeLuca, R. J.; Joyce, L. A.; Wiest, O.; Sigman, M. S., Palladium-Catalyzed Enantioselective Heck Alkenylation of Trisubstituted Allylic Alkenols: A Redox-Relay Strategy to Construct Vicinal Stereocenters. Chem. Sci. 2017, 8, 2277-2282.


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