Table 2. Computational values.
| ΔE crys–crys(X) (kcal mol−1) | ΔE crys–gas(X) (kcal mol−1) | ΔE gas–gas(A–X) (kcal mol−1) | τ1-gas (°) | τ1-crys (°) | τ1-Δθ (°) | τ2-gas (°) | τ2-crys (°) | τ2-Δθ (°) | |
|---|---|---|---|---|---|---|---|---|---|
| A | 0.00 | 0.02 | 0.00 | −95.81 | −95.76 | 62.01 | 59.93 | ||
| B | 1.66 | 0.57 | 1.11 | 140.58 | 52.06 | 147.82 | 172.31 | −146.85 | 153.22 |
| C | 1.29 | 1.25 | 0.06 | −85.58 | −131.44 | 35.68 | −62.15 | −108.21 | 168.14 |
Notes: τ1-gas and τ2-gas are the torsion angles obtained from X gas. τ1-crys and τ2-crys are the torsion angles obtained from X crys. Δθ is taken as the difference between the dihedral angle in A crys and the dihedral angle in B crys or C crys.