A non-metallic ionic saccharinate. Synthesis, structure and DFT calculations of piperazinium disaccharinate

Gumus S., Guney S., YILMAZ V. T., Kazak C.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, cilt.632, sa.8-9, ss.1544-1548, 2006 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 632 Sayı: 8-9
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1002/zaac.200600093
  • Dergi Adı: ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1544-1548
  • Anahtar Kelimeler: saccharin, piperazinium, crystal structure, DFT calculations, SODIUM
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

A new ionic saccharinate (sac) compound with the piperazinium dication (H(2)ppz)(sac)(2) (1), has been synthesized and characterized by elemental analysis, IR spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2(1)/c and consists of the (sac)(-) monoanion and (H(2p)pZ)(2+) dication. In addition to the ionic interactions, the ions are linked by strong N-H...O hydrogen bonds involving the NH hydrogen atoms of (H(2)ppZ)(2+) and the sulfonyl O atoms of (sac)(-). The intermolecular interactions are further reinforced by weak aromatic pi(sac)...pi(sac) stacking interactions, giving rise to a three-dimensional network. Molecular structure and vibrational frequencies of 1 have also been investigated by density functional theory (DFT) calculations using GAUSSIAN 03. Calculated frequencies are in good agreement with the corresponding experimental data.