Journal of the Chemical Society. Perkin Transactions 2 issue:5 pages:935-938
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 accessible molecular conformations, associated flexibility, and conformational transitions, For the description of the conformational space of 1 molecular dynamics and energy minimization techniques combined with semiempirical quantum chemical calculations have been applied. The calculated trajectories show 1 to be a highly flexible molecule undergoing several 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 results.