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

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.