Citation: Ke Chun ZHANG, Lei LIU, Ting Wei MU, Qing Xiang GUO. A Molecular Modeling for the Complexation of Cyclobis(paraquat-p-phenylene) with Substituted Benzenes and Biphenyls[J]. Chinese Chemical Letters, ;2000, 11(11): 985-988. shu

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

Department of Chemistry, University of Science and Technology of China, Hefei 230026

Received Date: 8 May 2000

Molecular orbital PM3 calculation was performed on the complexation of cyclobis(para-quat-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 R_m and Hammett ó 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).
- Binding energy,
- driving force,
- molecular devices,
- PM3,
- rotaxanes
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