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.