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The forming Ni–C and C–C bond lengths in the oxidative addition transition states TS1. Changes of bond lengths compared to TS1a are given in parentheses.
| TS | R1 | R2 | pathway | r(Ni–C) (Å) | r(C–C) (Å) |
|---|---|---|---|---|---|
| TS1a | H | H | - | 1.81 (0) | 1.67 (0) |
| TS1b-A | Me | H | A | 1.83 (0.02) | 1.64 (−0.03) |
| TS1b-B | Me | H | B | 1.81 (0.00) | 1.72 (0.05) |
| TS1c-A | t-Bu | H | A | 1.84 (0.03) | 1.60 (−0.07) |
| TS1c-B | t-Bu | H | B | 1.81 (0.00) | 1.75 (0.08) |
| TS1d-A | Ph | H | A | 1.83 (0.02) | 1.65 (−0.02) |
| TS1d-B | Ph | H | B | 1.81 (0.00) | 1.72 (0.05) |
