. 2016 Jul 9;17(7):1094. doi: 10.3390/ijms17071094

Table 1.

Relative free energies for the conformers/tautomers of the oxazole and thiazole OH derivatives. Energy terms in kJ/mol relative to the corresponding cis OH species ^a.

	Gas	CH₂Cl₂			Water
	ΔG^g_int	ΔG^s_int	ΔG_solv	ΔG^s_tot	ΔG^s_int	ΔG_solv	ΔG^s_tot
2OH oxazole
2OH, trans	7.8	10.0	−6.6	3.4	11.2	−9.1	2.1
2-one, NH	−52.0	−45.4	−17.0	−62.4	−42.7	−21.9	−64.6
2-one, C5H	−23.6	−16.8	−20.6	−37.4	−13.4	−26.8	−40.2
2OH thiazole
2OH, trans	12.6	17.1	−11.2	5.9	18.8	−11.5	7.3
2-one, NH	−45.9	−40.7	−14.2	−54.9	−38.2	−14.7	−52.9
2-one, C5H	−9.1	−1.8	−17.8	−19.6	1.6	−19.8	−18.2
4OH oxazole
4OH, trans	11.5	15.1	−10.8	4.3	16.9	−14.4	2.5
4-one, C5H	−29.5	−23.6	−16.3	−39.9	−21.0	−20.8	−41.8
4OH thiazole
4OH, trans	11.9	16.2	−11.6	4.6	18.3	−15.6	2.7
4-one, C5H	−8.0	−1.7	−16.5	−18.2	1.3	−21.8	−20.5

^a The free energy components for the oxazole and thiazole OH derivatives were calculated at the B97D/aug-cc-pvqz//B97D/aug-cc-pvtz and B97D/aug-cc-pv(q+d)z//B97D/aug-cc-pv(t+d)z theoretical levels, respectively. The in-solution data were obtained by utilizing the IEF-PCM continuum dielectric solvent approximation. ΔG_int = ΔE_int + ΔG_thermal, superscripts “g” and “s” refer to the gas-phase and the in-solution relative terms.