CONFORMATION OF ,12H,18H-TRIBENZO[B,F,J][1,5,9]TRITHIACYCLODODECIN REVISITED

A theoretical study has been carried out on 6H, 12H, 18H-tribenzo [b,f ,j][1,5,9]trithiacyclododecin (1) for the elucidation of its accessibl e molecular conformations, associated flexibility, and conformational transitions, For the description of the conformational space of 1 mole cular dynamics and energy minimization techniques combined with semiem pirical quantum chemical calculations have been applied. The calculate d trajectories show 1 to be a highly flexible molecule undergoing seve ral spontaneous conformational transitions during the simulation. The various conformational states accessible to 1 have been characterized and compared with previously reported experimental X-ray and NMR resul ts.