Table 7. Interaction Energy of VOC-Menthol, VOC-Decanoic Acid, and VOC-DES Systemsa.
A | B | ΔEFFa (kJ mol–1) | ΔEQCb (kJ mol–1) | |||
---|---|---|---|---|---|---|
Eele | Erep | Edisp | ΔE | |||
ethane | dl-menthol | –5.28 | 13.64 | –28.37 | –20.01 | –22.41 |
ethane | decanoic acid | –12.63 | 5.46 | –13.76 | –20.93 | –21.95 |
ethane | DES | –4.06 | 25.98 | –48.23 | –26.31 | –28.69 |
n-butane | dl-menthol | –2.81 | 18.13 | –37.72 | –22.40 | –27.67 |
n-butane | decanoic acid | –10.85 | 11.54 | –24.56 | –23.87 | –26.84 |
n-butane | DES | –5.71 | 34.21 | –66.39 | –37.89 | –41.35 |
ΔEFFa and ΔEQCb are the interaction energies based on the force field method and quantum chemical calculation, respectively.