Table 2 The DFT/PCM calculated C=O vibrational frequencies, depolarization ratios, intermolecular distance (Rd/Å), NCE and ΔE of γ-Caprolactone dimer in in a variety of solvents.
solvents | Dielectric constant (ε) | Dimer | Rd/Å | NCE/cm −1 | ΔE/kJ/mol | |
|---|---|---|---|---|---|---|
Freq. | D. ratio | |||||
CH3CN | 35.69 | 1803/1792 | 0.66/0.32 | 3.30247 | 11 | −37.38 |
CH3COCH3 | 20.70 | 1804/1793 | 0.66/0.32 | 3.29985 | 11 | −38.14 |
CHCl3 | 4.18 | 1814/1800 | 0.66/0.32 | 3.28031 | 14 | −43.85 |
CCl4 | 2.24 | 1824/1807 | 0.68/0.32 | 3.24945 | 17 | −51.06 |
C6H12 | 2.02 | 1826/1809 | 0.69/0.32 | 3.24190 | 17 | −52.33 |
γ-Caprolactone | 1.58 | 1840/1818 | 0.66/0.30 | 3.18000 | 22 | −63.21 |
