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. 2020 Mar 26;7(Pt 3):422–433. doi: 10.1107/S205225252000233X

Table 4. Dimerization energies (ΔE d) and free energies (ΔG 298.15 K) for DA5 and DA11 in three types of carboxyl dimer in different media.

Diacid Conditions Type ΔE d (kJ mol−1) ΔG 298.15k (kJ mol−1)
DA5 Gas phase I −67.72 −12.01
II-1 −65.03 −9.03
II-2 −67.17 −9.90
Ethanol I −35.46 14.32
II-1 −31.75 17.33
II-2 −33.42 24.27
1,4-Dioxane I −57.49 4.58
II-1 −55.77 1.64
II-2 −57.64 0.98
DA11 Gas-phase I −67.04 −15.41
II-1 −64.57 −12.82
II-2 −66.88 −3.65
Ethanol I −35.38 10.25
II-1 −33.65 14.09
II-2 −33.96 16.57
1,4-Dioxane I −57.02 2.90
II-1 −56.15 2.38
II-2 −58.13 1.87