Experimental and Theoretical (DFT) Studies on Poly[octa-μ3-acesulfamato-O,O:N,Oʹ;Oʹ,N:O,O-tetraaquatetrabarium(II)] and Poly[octa-μ3-acesulfamato-O,O:N,Oʹ;Oʹ,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 strontium(II) complexes crystallize in the centrosymmetric monoclinic space group P12(1)/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 center dot center dot center dot O and C-H center dot center dot center dot 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 diffraction technique. Furthermore, molecular electrostatic potential maps were constructed and frontier molecular orbital calculations were done for the synthesized complexes. The results of the experimental and theoretical IR studies were also compared.