2021•ChiralityOpen access

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

Andrew R. Puente, Adrien Bessaguet, Noël Pairault, Grégory Pieters, Jeanne Crassous, Prasad L. Polavarapu, Isabelle Tranoy‐Opalinski, Sébastien Papot

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

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Available abstract

Key concepts: Chemistry, Vibrational circular dichroism, Absolute configuration, Circular dichroism, Diastereomer, Enantiomer, Spectral line, Density functional theory