Table 8. Configurational Properties and Averaged Geometrical Parameters of PEC and Isotactic (R)-PPC at 25 °C, Evaluated from the Refined RIS Calculations with MO Parameters Including Solvent Effects.
| gas | chloroform | acetone | methanol | DMSO | |
|---|---|---|---|---|---|
| PEC | |||||
| ⟨r2⟩0/nl2 | 2.42 | 2.52 | 2.54 | 2.54 | 2.54 |
| dln⟨r2⟩0/dT × 103 (K–1) | 0.32 | –0.12 | –0.25 | –0.26 | –0.27 |
| Sconf (cal K–1 mol–1) | 5.51 | 5.16 | 4.97 | 4.94 | 4.93 |
| fU/f × 103 | 95 | –35 | –73 | –78 | –80 |
| geometrya (chloroform) | bond | l̅ | θ̅ |  |
 |
 |
|---|---|---|---|---|---|---|
| a | 1.339 | 107.9 | 0.0 | |||
| b | 1.339 | 115.5 | 0.0 | |||
| c | 1.440 | 110.0 | 0.0 | 95.5 | –95.5 | |
| d | 1.510 | 110.0 | 0.0 | 111.9 | –111.9 | |
| e | 1.440 | 115.5 | 0.0 | 95.5 | –95.5 |
| gas | chloroform | acetone | methanol | DMSO | |
|---|---|---|---|---|---|
| Isotactic(R)-PPCof100%H–T | |||||
| ⟨r2⟩0/nl2 | 2.36 | 2.26 | 2.26 | 2.26 | 2.26 |
| dln⟨r2⟩0/dT × 103 (K–1) | 1.07 | 0.44 | 0.24 | 0.20 | 0.18 |
| Sconf (cal K–1 mol–1) | 4.34 | 4.12 | 4.05 | 4.04 | 4.03 |
| fU/f × 103 | 320 | 130 | 72 | 60 | 52 |
| geometrya (chloroform) | bond | l̅ | θ̅ |  |
 |
 |
|---|---|---|---|---|---|---|
| a | 1.337 | 107.9 | 0.0 | |||
| b | 1.340 | 115.5 | –0.1 | |||
| c | 1.440 | 110.1 | 0.1 | 87.7 | –72.3 | |
| d | 1.517 | 107.3 | 3.4 | 111.9 | –113.0 | |
| e | 1.453 | 116.5 | –31.0 | 116.5 | –96.8 |
a
Geometrical parameters averaged
at 25 °C with the MO energies on the chloroform solution. Symbols: l̅, averaged bond length (in Å); θ̅,
averaged bond angle (in deg); 
, average dihedral angle (in deg) of the
ξ conformation.