Absolute configuration assignment of inherently chiral calix[4]arenes using DFT calculations of chiroptical properties

Org Lett. 2010 Jul 2;12(13):2912-5. doi: 10.1021/ol101098x.

Abstract

The racemate of an inherently chiral meta-substituted calix[4]arene derivative 3 has been resolved via enantioselective HPLC. Measured optical rotation dispersion and electronic circular dichroism have been compared with DFT theoretical predictions. The comparison indicates that the absolute configuration of the dextrorotatory enantiomer (+)-3 is cS. The procedure has been successfully tested against a literature precedent confirming the validity of the method.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Calixarenes / chemistry*
  • Computer Simulation*
  • Models, Chemical*
  • Molecular Conformation
  • Phenols / chemistry*
  • Stereoisomerism

Substances

  • Phenols
  • calix(4)arene
  • Calixarenes