Synthesis, DFT and X-ray Studies of Trans CuCl2L2 with L Is (E)-(4-Chlorophenyl)-N-(3-phenyl-4H-1,2,4-triazol-4-yl)methanimine

A novel approach was carried to prepare trans-CuCl2L2 complex with the ligand L, (E)-(4-chlorophenyl)-N-(3-phenyl-4H-1,2,4-triazol-4-yl)methanimine which formed in situ during reaction of CuCl2 4-(4-chlorobenzylideneamino)-5-phenyl-2H-1,2,4-triazole-3(4H)-thione. The synthesized compounds were characterized by applying various spectroscopic techniques. crystal structure unambiguously determined using X-ray analysis indicating square planar geometry. Intermolecular H-bonds govern supramolecular copper complex. Aromatic rings are stacked an offset packing due occurrence π–π interactions. is further corroborated a detailed computational investigation. thione–thiol tautomerism for triazole compound also studied. Schiff base 1,2,4-triazole chloride expected have high anticancer activity.