Experimental and DFT Studies on Poly[di-mu(3)-acesulfamato-O,O:O ';O ':O,O-di-mu-acesulfamato-O,O; N-di-mu-aqua-dicalcium(II)] Complex

Abstract

The crystal structure of the title compound, C32H40Ca4N8O36S8, was determined at 296 K. The parameters that belong to this structure are a = 12.9812(9) a"<<, b = 7.0377(3) a"<<, c = 16.3973(12) a"<<, beta = 109.175(5)(o) and Z = 4. The complex crystallizes in the centrosymmetric monoclinic space group P2(1)/c and calcium(II) has eight coordination. The crystal structure indicates a two dimension coordination polymer with three intralayer hydrogen bonds. The crystal structure with at the acesulfamato ligands and Ca2+ ion is the first synthesized two-dimensional polymeric structure. The geometric parameters, which are obtained from X-ray determination, and the theoretical parameters, which are calculated by using density functional theory (B3LYP) with the 6-31G basis sets, are compared. Experimental IR, theoretical IR calculations, molecular electrostatic potential and frontier molecular orbital calculations are presented.