Steric parameters of selected atoms and functional groups.
Atom or group | −ΔG (kcal mol−1) | −Es | ν | I X–H (kJ mol−1) | wSterimol | ||
---|---|---|---|---|---|---|---|
wB1 (Å) | wL (Å) | wB5 (Å) | |||||
H | — | 0.00 | 0.00 | ∼4.0 | — | — | — |
F | 0.15 | 0.46 | 0.27 | 19.2 | 1.52 | 3.12 | 2.03 |
Cl | 0.43 | 0.97 | 0.55 | 38.1 | 1.80 | 3.99 | 2.03 |
Br | 0.38 | 1.16 | 0.65 | 42.5 | 1.95 | 4.29 | 2.03 |
CN | 0.17 | 0.51 | — | 25.6 | — | — | — |
NO2 | 1.10 | 1.01/2.52a | — | 32.4 | — | — | — |
Me | 1.70 | 1.24 | 0.52 | 40.4 | 1.88 | 3.43 | 2.02 |
CH2F | 1.59 | 1.48 | 0.62 | — | — | — | — |
CHF2 | 1.85 | 1.91 | 0.68 | — | — | — | — |
CF3 | 2.10 | 2.40 | 0.91 | 50.6 | 1.87 | 3.75 | 2.60 |
i Pr | 2.15 | 1.71 | 0.76 | 52.6 | 1.91 | 4.56 | 3.17 |
SiMe3 | 2.50 | 3.36 | 1.40 | 47.2 | — | — | — |
Ph | 3.00 | 1.01/3.82a | 1.66 | 33.1 | 1.70 | 6.80 | 3.15 |
t Bu | ∼4.20 | 2.78 | 1.24 | 76.6 | 2.76 | 4.54 | 3.17 |
Thickness/width values.