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Vibrational circular dichroism study of optically pure cryptophane-A.

Thierry Brotin1, Dominique Cavagnat, Jean-Pierre Dutasta

  • 1Laboratoire de Chimie de l'ENS-LYON (UMR 5182-CNRS), Ecole Normale Supérieure de Lyon, 46 Allée d'Italie, 69364 Lyon 07, France.

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Vibrational circular dichroism (VCD) and density functional theory (DFT) determined the absolute configuration of cryptophane-A. This study demonstrates VCD

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Area of Science:

  • Spectroscopy
  • Computational Chemistry
  • Molecular Structure Determination

Background:

  • Cryptophane-A is a large, globular molecule with no chiral centers.
  • Determining the absolute configuration of large molecules presents a challenge.
  • Vibrational circular dichroism (VCD) is a powerful technique for elucidating molecular chirality.

Purpose of the Study:

  • To determine the absolute configuration of optically pure cryptophane-A.
  • To assess the applicability of VCD for large, non-chiral center molecules.
  • To investigate the conformational preferences of cryptophane-A and its complexes.

Main Methods:

  • Vibrational circular dichroism (VCD) measurements in solution.
  • Density functional theory (DFT) calculations (B3PW91/6-31G level).
  • Infrared (IR) spectroscopy for spectral correlation.

Main Results:

  • The absolute configuration of cryptophane-A was successfully determined using VCD.
  • VCD spectra of the enantiomers were near mirror images, confirming chirality.
  • DFT calculations showed excellent agreement with experimental VCD and IR spectra.
  • A preferential anti conformation of aliphatic linkers in the chloroform-cryptophane-A complex was identified.
  • Conformations remained similar in different solvents and for both empty and encaged cryptophane-A.

Conclusions:

  • VCD is effective for determining the absolute configuration of large molecules, even without traditional chiral centers.
  • The study confirms the utility of DFT calculations in interpreting complex VCD spectra.
  • Cryptophane-A exhibits a stable anti conformation in its aliphatic linkers, regardless of solvent or guest presence.