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Comparison of C-C bond forming TSs for reaction (2). (3R,4S) = major product. See Scheme 4 for aldehyde coordination sites.
| TS | σ-crotylruthenium isomer |
Aldehyde R group |
Aldehyde coordination site |
ΔΔG‡ (kcal mol−1) |
CH…O | |
|---|---|---|---|---|---|---|
| TS-4(3R,4S) | Chair | E | Equatorial | 1 | 0 | No |
| TS-4(3S,4S) | Chair | Z | Equatorial | 1 | 1.0 | No |
| TS-4(3R,4R) | Chair | Z | Equatorial | 1 | 2.5 | Yes |
| TS-4(3S,4R) | Chair | E | Equatorial | 2 | 3.1 | No |
