Research on Chemical Intermediates

, Volume 27, Issue 9, pp 911–916 | Cite as

A quantum chemistry study on the structure and properties of a novel stable strained cyclophane

  • Rong Chen
  • Ke-Chun Zhang
  • Lei Liu
  • Qing-Xiang Guo


Different levels of theoretical methods have been used to study a novel stable cylcophane 1,8-[1,8-naphthalenediylbis(4′,4-biphenyldiyl)]naphthalene. It was concluded that HF/3-21g* was the most efficient method for the system, which could well reproduce the experimental structure. In addition, HF/3-21g* / /B3LYP/3-21g* calculations explained the experimental observation that the cyclophane was much easier to be oxidized to the corresponding radical cation than its related compound 1,8-bisphenyl-naphthalene. It was proposed that the more effective π -π and π -cation interactions in the radical cation of the cyclophane caused the above behavior.


Physical Chemistry Inorganic Chemistry Naphthalene Experimental Observation Efficient Method 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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© VSP 2001 2001

Authors and Affiliations

  • Rong Chen
  • Ke-Chun Zhang
  • Lei Liu
  • Qing-Xiang Guo

There are no affiliations available

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