Table 3. Solvation free energy calculated by Material Studio 7.0 .

	ΔG id (kJ mol−1)	ΔG vdw (kJ mol−1)	ΔG elec (kJ mol−1)	ΔG solv (kJ mol−1)
Chloro­form	50.70	34.19	−264.18	−179.31
Aceto­nitrile	90.00	166.07	−1081.28	−825.23
Methanol	505.65	373.40	−3554.05	−2674.97
DMSO	7311.32	2717.33	−14367.87	−4339.17
DMF	2650.79	849.59	−11470.51	−7970.13
NMP	8057.91	1868.21	−28376.39	−18450.22
DMA	9705.75	−1645.46	−31262.14	−23201.84