Synthesis, redetermination and molecular conformation analysis of the structure of 2,2′-diaminodiphenyl disulfide

Candan M., İDE S., Kendi E., Oztas G., Ancin N.

Spectroscopy Letters, cilt.31, sa.4, ss.891-900, 1998 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 31 Sayı: 4
  • Basım Tarihi: 1998
  • Doi Numarası: 10.1080/00387019808007407
  • Dergi Adı: Spectroscopy Letters
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.891-900
  • Anahtar Kelimeler: structure, crystal, conformation, disulfide, diaminodiphenyl, MNDO, AM1, PM3, PARAMETERS
  • Ankara Üniversitesi Adresli: Evet

Özet

A new synthesis and the crystal structure of C12H12N2S2 have been described and redetermined. In order to optimize the geometry of the molecule, the semi empirical methods MNDO, AM1 and PM3 were used. The conformation of the energy profile showed that the minimum energy conformation has the torsion angle θ [C1-S1-S1-C1] near 90° The energy barrier at 0° attributed to the lone pair repulsion of sulphur atoms and interactions between NH. S and H(C6) ... S non-bonded atoms.