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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

  • Güneş Demirtaş
  • Necmi Dege
  • Hasan İçbudak
  • Ömer Yurdakul
  • Orhan Büyükgüngör
Article

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.

Keywords

Acesulfame Ca(II) complex Crystal structure DFT HOMO LUMO 

Notes

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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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Güneş Demirtaş
    • 1
  • Necmi Dege
    • 1
  • Hasan İçbudak
    • 2
  • Ömer Yurdakul
    • 2
  • Orhan Büyükgüngör
    • 1
  1. 1.Department of Physics, Faculty of Arts and SciencesOndokuz Mayıs UniversitySamsunTurkey
  2. 2.Department of Chemistry, Faculty of Arts and SciencesOndokuz Mayıs UniversitySamsunTurkey

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