Conformation of 6H,12H,18H-tribenzo[b,f,j][1,5,9]trithiacyclododecin revisited

Abstract

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.