Table 2.
Steric parameters for CpXRh(III) complexes
| |||||||
|---|---|---|---|---|---|---|---|
|
| |||||||
| CpXRh Complex | Cone Angle ΘBa
|
Cone Angle ΘSb (°) | Sterimol Parametersc
|
||||
| ΘB (°) | ΘB,min (°) | ΘB,max (°) | L (Å) | B1 (Å) | B5 (Å) | ||
Rh1
|
178.7 | 176.2 | 179.5 | 175.0 | 3.74 | 3.98 | 4.28 |
Rh2
|
189.5 | 177.1 | 229.8 | 186.2 | 6.31 | 3.98 | 5.58 |
Rh3
|
190.2 | 177.1 | 230.8 | 186.9 | 6.50 | 3.96 | 7.63 |
Rh4
|
179.9 | 178.2 | 181.5 | 176.2 | 7.73 | 3.98 | 6.70 |
Rh5
|
189.2 | 177.9 | 226.8 | 185.9 | 5.96 | 3.98 | 7.60 |
Rh6
|
189.3 | 179.0 | 226.3 | 186.0 | 5.88 | 3.98 | 9.71 |
Rh7
|
193.2 | 177.5 | 244.8 | 190.0 | 9.38 | 3.97 | 8.32 |
Rh8
|
191.8 | 178.3 | 235.4 | 188.3 | 7.06 | 3.95 | 8.14 |
Rh9
|
179.4 | 174.9 | 184.4 | 174.6 | 3.90 | 2.71 | 4.30 |
Rh10
|
183.1 | 177.3 | 191.2 | 179.5 | 4.65 | 3.98 | 4.79 |
Rh11
|
190.8 | 176.4 | 231.4 | 187.5 | 6.32 | 3.96 | 5.69 |
Rh12
|
194.1 | 178.6 | 221.0 | 190.9 | 5.99 | 3.98 | 7.59 |
Rh13
|
194.5 | 178.5 | 245.9 | 190.5 | 8.00 | 4.02 | 7.33 |
Rh14
|
176.4 | 174.0 | 178.9 | 171.4 | 3.73 | 3.27 | 4.27 |
Rh15
|
195.6 | 173.7 | 227.8 | 191.3 | 6.18 | 3.38 | 5.61 |
Rh16
|
193.3 | 173.8 | 227.1 | 188.3 | 6.17 | 3.48 | 8.18 |
Rh17
|
197.3 | 173.9 | 218.0 | 193.0 | 5.53 | 4.12 | 7.60 |
Rh18
|
185.2 | 174.3 | 208.6 | 179.8 | 4.95 | 2.86 | 5.55 |
Rh19
|
184.6 | 173.7 | 210.6 | 178.2 | 4.94 | 2.86 | 5.56 |
Rh20
|
194.2 | 172.5 | 227.6 | 187.8 | 6.31 | 2.88 | 5.63 |
Rh21
|
178.3 | 170.9 | 194.7 | 171.0 | 5.45 | 2.86 | 5.63 |
Rh22
|
183.4 | 178.6 | 187.1 | 180.6 | 4.05 | 4.03 | 6.56 |
All parameters computed from wB97XD/def2-SVPP optimized structures:
a
Using Bondi atomic van der Waals radii, cone angles as defined in Figure 8, A.
b
Using CPK atomic radii as used in Verloop’s original Sterimol program, lengths as defined in Figure 4, B.
c
See Supporting Information for details.