Experimental and Theoretical (DFT) Studies of Poly[octa-Μ3 O:n, O';o O-Tetraaquatetrabarium(II)] and Poly[octa-Μ3 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(C<inf>4</inf>H<inf>4</inf>NO<inf>4</inf>S)<inf>2</inf>(H<inf>2</inf>O)]<inf>n</inf> (1) and [Sr(C<inf>4</inf>H<inf>4</inf>NO<inf>4</inf>S)<inf>2</inf>(H<inf>2</inf>O)]<inf>n</inf> (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 P12<inf>1</inf>/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.