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Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex

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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) 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 P21/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.

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Acknowledgments

The authors thank the Ondokuz Mayıs University Research Fund for financial support of this project (Project No: PYO.FEN.1904.09.006).

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Authors and Affiliations

  1. Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Samsun, Turkey

    Güneş Demirtaş, Necmi Dege & Orhan Büyükgüngör

  2. Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Samsun, Turkey

    Hasan İçbudak & Ömer Yurdakul

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  1. Güneş Demirtaş
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Correspondence to Güneş Demirtaş.

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Demirtaş, G., Dege, N., İçbudak, H. et al. Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex. J Inorg Organomet Polym 22, 671–679 (2012). https://doi.org/10.1007/s10904-012-9679-7

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