A Molecular Modeling for the Complexation of Cyclobis(paraquat-p-phenylene) with Substituted Benzenes and Biphenyls

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

Research output: Contribution to journalArticlepeer-review

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Abstract

Molecular orbital PM3 calculation was performed on the complexation of cyclobis(paraquat-p-phenylene) with a number of 1,4-disubstituted benzenes and biphenyl derivatives. A fair correlation was found between the PM3 calculated binding energies and the experimental ones, which enabled the PM3 calculation to predict the experimental binding energies for a number of important complexes. A good structure-activity relationship was also found between the PM3 calculated binding energies and the substituent molar refraction Rm and Hammett constants, indicating that the van der Waals force and the electronic interactions constituted the major driving forces for the complexation of cyclobis(paraquat-p-phenylene).

Original languageEnglish (US)
Pages (from-to)985-988
Number of pages4
JournalChinese Chemical Letters
Volume11
Issue number11
StatePublished - Nov 1 2000

Keywords

  • Binding energy
  • Driving force
  • Molecular devices
  • PM3
  • Rotaxanes

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