Aaron TS Template Library

Enamide_Hydrogenation/BIBOP

Rh-catalyzed asymmetric hydrogenation of β-aryl-N-acetyl enamides using BIBOP ligand.

Geometries from Y. Guan and S. E. Wheeler, "Automated Quantum Mechanical Predictions of Enantioselectivity in a Rh-Catalyzed Asymmetric Hydrogenation", Angew. Chem. Int. Ed. 56, 9101 (2017).

TS structures are for the two H-transfer steps, and are named as in Scheme 2 from the reference above, with 'a' replacing α and 'b' replacing β.
For example, TS1β1 from Scheme 2 is TS1/tsb1.xyz below.
TS1β2 and TS1α2 are omitted from the library because they tend to be very high in energy.

For experiments, see G. Liu, X. Liu, Z. Cai, G. Jiao, G. Xu, W. Tang, Angew. Chem. Int. Ed. 2013, 52, 4235-4238.

Note: Assumes C2-symmetric ligand!


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TS1/R/tsa1.xyz


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