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. 2024 Jul 2;9(28):30935–30944. doi: 10.1021/acsomega.4c03895

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
a

ΔEFFa and ΔEQCb are the interaction energies based on the force field method and quantum chemical calculation, respectively.