Unusual Saddle-like Structure of (2-MeOC₆H₄CS)₂S: Theoretical Studies and Comparison with its Oxygen Isologues

Compound (2‐MeOC 6 H 4 CS) 2 S ( 1 ) showed an unusual saddle structure in which the –C(=S)–S–C(=S)– moiety is planar and two benzene rings lie a face‐to‐face and the distances (3.07 Å) between the central sulfur atom and two 2‐methoxy oxygen atoms are within the sum of van der Waals radii of the both atoms. However, the results of MO calculation at the B3LYP/6‐311+G(2d, p) level showed no orbital interaction between both atoms. From the results...