Experimental and DFT Studies on Poly[di-μ 3-Acesulfamato-O,O:O′;O′:O,O-di-μ-Acesulfamato-O,O; N-di-μ-Aqua-Dicalcium(II)] Complex

Abstract

The crystal structure of the title compound, C <inf>32</inf>H <inf>40</inf>Ca <inf>4</inf>N <inf>8</inf>O <inf>36</inf>S <inf>8</inf>, was determined at 296 K. The parameters that belong to this structure are a = 12. 9812(9) Å, b = 7. 0377(3) Å, c = 16. 3973(12) Å, β = 109. 175(5) o and Z = 4. The complex crystallizes in the centrosymmetric monoclinic space group P2 <inf>1</inf>/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 Ca 2+ 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. © 2012 Springer Science+Business Media, LLC.