Complex electronic interplay of σ-hole and π-hole interactions in crystals of halogen substituted 1,3,4-oxadiazol-2(3H)-thiones

In this study, we have performed a detailed analysis of the nature and strength of different intermolecular interactions present in the crystal structures of four biologically active derivatives of 1,3,4-oxadiazol-2(3H)-thiones. The study was primarily focused on obtaining detailed physical insights into the differential nature of the σ-hole and π-hole interactions that exist in the solid state in this class of compounds. It is found that the...