Figure 1. Theoretical structures of free two enantiomeric S(-) and R(+)
forms of CQ.
In Table 1 the properties calculated for the two enantiomeric
S(-) and R(+) forms of CQ in both media can be seen by using both hybrid
B3LYP/6-311++G** method. Hence, the total energy corrected and
uncorrected by ZPVE is presented together with dipolar moment and volume
values. The results show that the S(-) form is most stable in gas phase
while the R(+) form in aqueous solution. The differences in the energy
values in gas phase and aqueous solution are 1.83 and 3.67 kJ/mol,
respectively.
Table 1. Calculated total energies (E ), dipole moments
(ยต) and volumes (V) of S(-) and R(+) forms of chloroquine in gas phase
and aqueous solution by using the B3LYP/6-311++G** Method.