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

Puente Andrew R. | Zendy; Bessaguet Adrien | Zendy; Pairault Noël | Zendy; Pieters Grégory | Zendy; Crassous Jeanne | Zendy; Polavarapu Prasad L. | Zendy; Opalinski Isabelle | Zendy; Papot Sébastien | Zendy

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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) - chemistry , vibrational circular dichroism , absolute configuration , circular dichroism , diastereomer , enantiomer , spectral line , density functional theory , rotaxane , chirality (physics) , time dependent density functional theory , crystallography , stereochemistry , computational chemistry , supramolecular chemistry , chiral symmetry , crystal structure , physics , astronomy , nambu–jona lasinio model , quantum mechanics , quark

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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