PM3, HF/3-21g *, and B3LYP/6-31g * calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes show that ab initia 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.
Bibliographical noteFunding Information:
We are grateful to the NSFC for the financial support. We also thank Prof. Stoddart for providing us with the crystalline structure data of 14+.
- Ab initio
- Cyclobis(paraquat-p-phenylene), tetrathiafulvalenes
- Inclusion complexation
- Molecular devices