3.2. Geometrical parameters in both media
The optimized geometrical parameters of two enantiomeric S(-) and R(+)
forms of CQ in both media were compared in Table 4 with those
experimental corresponding to chloroquine bis(dihydrogenphosphate)
dihydrate by X-ray diffraction by Karle and Karle [2]. The
correlations are displayed in Table 4 through the values of the
root-mean-square deviation (RMSD) values.
Table 4 . Comparison of calculated geometrical parameters for
S(-) and R(+) forms of chloroquine in aqueous solution by using the
B3LYP/6-311++G** Method compared with the corresponding experimental for
Chloroquine Bis(dihydrogenphosphate) Dihydrate by X-ray diffraction by
Karle and Karle [2].