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


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

SPECTROSCOPY LETTERS, vol.31, no.4, pp.891-900, 1998 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 31 Issue: 4
  • Publication Date: 1998
  • Doi Number: 10.1080/00387019808007407
  • Title of Journal : SPECTROSCOPY LETTERS
  • Page Numbers: pp.891-900

Abstract

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 theta [Cl-Sl-Sl'-Cl'] near 90 degrees. The energy barrier at 0 degrees attributed to the lone pair repulsion of sulphur atoms and interactions between NH... S and H(C6)... S non-bonded atoms.