Influence of atomic bonds on the properties of the laxative drug sodium picosulphate.

In this work, the influence of the different S═O, S-O, N⋯H, O⋯H, Na⋯O bonds present in the structures of the powerful laxative drug, sodium picosulphate in gas and aqueous solution phases were studied combining the density functional theory (DFT) calculations with the experimental available infrared, H NMR and UV-visible spectra. The structural, topological, electronic and vibrational properties were investigated in both media by using the hybrid B3LYP/6-31G* method and the integral equation formalism variant polarised continuum model (IEFPCM). Here, the characteristics of the S═O, S-O, N⋯H, O⋯H, Na⋯O bonds were completely revealed by using atomic charges, natural bond orbital (NBO) and atoms in molecules (AIM) studies.