Table 2. ΔG, ΔE, and ΔH (kj/mol) of Choline Chloride (ChCl), Citric Acid (CA), and the DES Conformers Were Computed Utilizing the ωB97xD Theory and a Basis Set of 6-311++G(d,p).
parameter | ChCl | CA | eutectic-conformer A | eutectic-conformer B | eutectic-conformer C | eutectic-conformer D | eutectic-conformer E | eutectic-conformer |
---|---|---|---|---|---|---|---|---|
ΔG (kJ/mol) | –57.67 | –56.82 | –53.72 | –58.17 | –60.15 | –54.07 | ||
ΔE (kJ/mol) | –7.22 | –8.24 | –6.81 | –7.86 | –10.49 | –7.24 | ||
ΔH (kJ/mol) | –4.74 | –5.76 | –4.33 | –5.38 | –8.01 | –4.76 |