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].