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Absolute configuration of a [1]rotaxane determined from vibrational and electronic circular dichroism spectra

Authors
  • Puente, Andrew
  • Bessaguet, Adrien
  • Pairault, Noël
  • Pieters, Grégory
  • Crassous, Jeanne
  • Polavarapu, Prasad
  • Opalinski, Isabelle
  • Papot, Sébastien
Publication Date
Sep 29, 2021
Identifiers
DOI: 10.1002/chir.23365
OAI: oai:HAL:hal-04345040v1
Source
Hal-Diderot
Keywords
Language
English
License
Unknown
External links

Abstract

Abstract The experimental vibrational circular dichroism (VCD) and electronic circular dichroism (ECD) spectra were measured for the enantiomers of [1]rotaxane 1 . These experimental spectra have been analyzed using predicted VCD and ECD spectra for ( S , R mp ) or ( S , S mp ) diastereomers using density functional theory. This comparison allowed for a definitive assignment of the absolute configuration of 1 .

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