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

Demirtas G., DEGE N., İçbudak H., Yurdakul O., Buyukgungor O.

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, cilt.22, sa.4, ss.671-679, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 22 Sayı: 4
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1007/s10904-012-9679-7
  • Dergi Adı: JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.671-679
  • Anahtar Kelimeler: Acesulfame, Ca(II) complex, Crystal structure, DFT, HOMO, LUMO, SECONDARY BUILDING UNITS, COORDINATION POLYMER, STRUCTURAL-CHARACTERIZATION, CRYSTAL-STRUCTURE, IONIC LIQUIDS, GAS SORPTION, CALCIUM, ACESULFAMATE, MAGNESIUM
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

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.