Table 2 Properties of diverse transition states for the radical addition

From: Asymmetric synthesis of β-amino acid derivatives by stereocontrolled C(sp3)-C(sp2) cross-electrophile coupling via radical 1,2-nitrogen migration

Multiplicity at Ni

Enantioselectivity

Conformation

Free energy barrier (kcal/mol)

Triple Statea

S-

S-TS1III

13.4

S-TS2III

5.3

S-TS3III

16.1

R-

R-TS1III

6.5

R-TS2III

4.7

R-TS3III

18.1

Single-statea

S-

S-TS1I

8.4

S-TS2I

13.7

S-TS3I

12.9

R-

R-TS1I

7.6

R-TS2I

13.7

R-TS3I

9.0

  1. a Optimized structures are displayed in Figs. 5 and 6.
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