Structural, vibrational, thermal and computational studies of new organo-selenate compounds bis(4-carboxyanilinium) selenate and bis(4-carboxyanilinium) selenate trihydrate

Abstract

Two new organo-selenate compounds, bis(4-carboxyanilinium) selenate trihydrate (B4-CASeO4·3H2O) and bis(4-carboxyanilinium) selenate (B4-CASeO4) were synthesized and it was found to have antioxidant, antibacterial and antifungal activities. These crystals were characterized by single-crystal X-ray diffraction, DSC, IR spectroscopy and computational analysis. B4-CASeO4·3H2O crystallizes in the triclinic space group, P -1, Z = 2 and B4-CASeO4 crystallizes in the monoclinic space group, P21/c, Z = 4. Both crystal structures consist of organic and inorganic layers which are interlinked by ionic and extensive N—H….O hydrogen-bonding interactions, between the NH3+ group of the cation and O-atom of anion. Such an extensive three dimensional hydrogen-bonding framework stabilize the crystal structure. In B4-CASeO4 crystal the cation, 4-CA exists as a dimer due to strong OH···O hydrogen bonding interaction. Such dimer formation is not observed in B4-CASeO4·3H2O. The fingerprint plots obtained using CrystalExplorer21 indicated that, the most prominent interaction in both crystals corresponds to the short O···H contacts and also the other interactions were similar. However their values were different indicating the intermolecular interactions were quite different. The intermolecular interaction topology of B4-CASeO4·3H2O and B4-CASeO4 has been quantitatively analyzed using the computational tool of energy framework analysis.