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. 2022 Jun 21;7(26):22511–22521. doi: 10.1021/acsomega.2c01774

Table 2. Calculated Thermodynamic Parametersa (in DCM) for the keto-/enol-Product Mixed with Pyridone; Values are Given in kcal/mol.

sample ΔErel ΔHrel TΔSrel ΔGrel
imidazolidin-2-one –19.66 –19.78 –0.65 –19.12
imidazolidine-2-thione –19.19 –19.25 0.77 –20.03
oxazolidin-2-one –16.01 –15.96 –0.01 –15.95
oxazolidine-2-thione –15.76 –15.95 –0.66 –15.28
a

Calculated using the B3LYP/6-311++G(d,p) basis set, and the values are given relative to the enol-form in all reaction systems.