Absolute configuration of a [1]rotaxane determined from vibrational and electronic circular dichroism spectra. Issue 11 (29th September 2021)

• Record Type: Journal Article
• Authors: Puente, Andrew R.; Bessaguet, Adrien; Pairault, Noël; Pieters, Grégory; Crassous, Jeanne; Polavarapu, Prasad L.; Opalinski, Isabelle; Papot, Sébastien
• Is Part Of: Chirality. Volume 33:Issue 11(2021)
• Page Start: 773
• Page End: 782
• Publication Date: 2021-09-29
• Subjects: absolute configuration -- density functional theory -- electronic circular dichroism -- mechanical planar chirality -- Rotaxane -- vibrational circular dichroism; Chirality -- Periodicals; Pharmaceutical chemistry -- Periodicals; 541.22
• DOI: 10.1002/chir.23365
• Languages: English
• ISSNs: 0899-0042

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 . Abstract : This article reports the absolute configuration of an enantiopure [1]rotaxane determination by comparing experimental versus theoretical ECD and VCD spectra.