Molecular Modeling on the Complexation of Cyclobis(paraquat-p-phenylene) with Tetrathiafulvalenes

PM3, HF/3-21g*, and B3LYP/6-31g* calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes show that ab initio methods are much more reliable in the modeling. The results, in agreement with the experimental observations, indicate that instead of the extended π-surface, the better electron-donor property of the pyrrolo-annelated tetrathiafulvalene makes it a better substrate than tetrathiafulvalene.