Crystal interaction, XRD powder, and Hirshfeld surface analysis of S-benzyl-β-N-(1-(4-chlorophenyl) ethylidene) dithiocarbazate Schiff base

Abstract

The reaction of S-benzyldithiocarbazate with 4-chloroacetophenone afforded bidentate NS Schiff base (S.B) S-benzyl-β-N-(1-(4-chlorophenyl)ethylidene) dithiocarbazate, the thione tautomeric is very interesting, usually such Schiff base chelated to the metal center through neutral nitrogen at in the azomethine and the ionic sulfur of the thiol. The ligand structure has been confirmed by FT-IR, FAB-MS, UV-vis, PXRD and XRD-crystal. The main target of this work is to compare the XRD-interactions with the computed result of Hirshfeld surface analysis (HSA). Both HSA and XRD reflected the presence of the NH…S=C and CH….S=C. H-bonds as main interactions forces in crystal lattice of the desired ligand.