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

Andrew R PuenteAdrien BessaguetNoël PairaultGrégory Pieters Jeanne Crassous Prasad L PolavarapuIsabelle OpalinskiSébastien Papot

Published in: Chirality (2021)

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, Rmp ) or (S, Smp ) diastereomers using density functional theory. This comparison allowed for a definitive assignment of the absolute configuration of 1.

Keyphrases

density functional theory
molecular dynamics
radiation therapy
locally advanced
mass spectrometry
quantum dots