Ab initio calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene)

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

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20 Scopus citations

Abstract

Semiempirical PM3, ab initio HF/3-21g*, and DFT B3LYP/6-31g* calculations in vacuum and in solution were performed on the inclusion complexation of cyclobis(paraquat-p-phenylene) with nine symmetric aromatic substrates. A good correlation was found between the theoretical stabilization energies and experimental free energy changes upon complexation.

Original languageEnglish (US)
Pages (from-to)195-198
Number of pages4
JournalChemical Physics Letters
Volume333
Issue number1-2
DOIs
StatePublished - Jan 5 2001

Bibliographical note

Funding Information:
We are grateful to the NSFC for the financial support. We also thank Prof. Stoddart for his providing us the crystalline structure of 1 .

Copyright:
Copyright 2005 Elsevier B.V., All rights reserved.

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