Experimental and theoretical (DFT) studies of poly[octa-?3-acesulfamato-o, o:n, o';o',n:o, o-tetraaquatetrabarium(II)] and poly[octa-?3-acesulfamato-o, o:n, o';o', n:o, o-tetraaquatetrastrontium(II)] complexes

Abstract

Two new one-dimensional coordination polymers of barium(II) and strontium(II)-acesulfamato complexes such as [Ba(C4H4NO4S)2(H2O)]n (1) and [Sr(C4H4NO4S)2(H2O)]n (2) have been synthesized and their molecular structures were identified by X-ray diffraction technique. Both barium(II) and stronti-um(II) complexes crystallize in the centrosymmetric monoclinic space group P121/c1 and barium(II) and strontium(II) ions, which are surrounded by O- and N-atoms, have the coordination number of nine. Each complex forms a structure like a polymer extending parallel to the a-axis. The molecular structures of those complexes were stabilized by O-H···O and C-H···O hydrogen bonds. Besides identifying their crystallographic structures, the geometric parameters were also calculated using density functional theory (B3LYP) with 6-31G base sets for the asymmetric units of the complexes. The calculated geometrical parameters were also compared to the geometric parameters of X-ray diffrac-tion technique. Furthermore, molecular electrostatic potential maps were constructed and frontier molecu-lar orbital calculations were done for the synthesized complexes. The results of the experimental and the-oretical IR studies were also compared.