3.8. NMR study
For both S(-) and R(+) forms of CQ the 1H and NMR chemical shifts were predicted in aqueous solution by using the GIAO and hybrid B3LYP/6-311++G** methods [64]. Comparisons of those values with the corresponding experimental ones taken from Ref [1] for CQ in CDCl3 and DMSO- d6 are presented through RMSD values in Tables S9 and10 . Very good correlations are observed in the RMSD values of both 1H and nucleus (0.14- 0.08 ppm for1H and 1.65-1.23 ppm for 13C) which could suggest the presence of both forms in solution because there are not significant differences in both media between the S(-) and R(+) forms of CQ.