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Absolute configuration of a [1]rotaxane determined from vibrational and electronic circular dichroism spectra
Author(s) -
Puente Andrew R.,
Bessaguet Adrien,
Pairault Noël,
Pieters Grégory,
Crassous Jeanne,
Polavarapu Prasad L.,
Opalinski Isabelle,
Papot Sébastien
Publication year - 2021
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.23365
Subject(s) - vibrational circular dichroism , circular dichroism , absolute configuration , diastereomer , spectral line , chemistry , enantiomer , density functional theory , crystallography , stereochemistry , computational chemistry , physics , astronomy
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 .