Crystal structure, spectroscopy and theoretical studies of p-cyanobenzenosulfonamide and a Cu(II) complex

The results of the structural and electronic structure of p-cyanobenzenosulfonamide (L), and its copper(II) complex, Cu(L)2(NH3)2 are reported. Both compounds have been prepared and their crystal structures determined. The sulfonamide crystallizes in the orthorhombic system, space group, Pnma and Z = 4, whereas the complex crystallizes in the triclinic system, P-1 and Z = 2. The coordination geometry of the copper(II) ion in the complex can be described as a distorted square planar with two N-sulfonamide and two NH3 in opposite vertices. The thermal behavior of both, the ligand and the Cu(II) complex, was investigated by thermogravimetric analyses (TG) and differential thermal analysis (DT). The experimental IR, Raman and UV–VIS spectra have been assigned on the basis of DFT calculations.