Molecular modeling on the complexation of cyclobis(paraquat-p-phenylene) with tetrathiafulvalenes

Ke Chun Zhang, Lei Liu, Ting Wei Mu, Qing Xiang Guo

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)189-191
Number of pages3
JournalJournal of Inclusion Phenomena
Volume40
Issue number3
DOIs
StatePublished - Jul 1 2001

Keywords

  • Ab initio
  • Cyclobis(paraquat-p-phenylene), tetrathiafulvalenes
  • Inclusion complexation
  • Molecular devices

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