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Absolute Configuration of Bromochlorofluoromethane from Experimental and Ab Initio Theoretical Vibrational Raman Optical Activity
Author(s) -
Costante Jeanne,
Hecht Lutz,
Polavarapu Prasad L.,
Collet André,
Barron Laurence D.
Publication year - 1997
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199708851
Subject(s) - raman spectroscopy , raman optical activity , absolute configuration , ab initio , enantiomer , molecule , chemistry , molecular physics , spectral line , computational chemistry , ab initio quantum chemistry methods , analytical chemistry (journal) , materials science , stereochemistry , physics , optics , organic chemistry , quantum mechanics
After more than 100 years , the absolute configurations of the dextro‐ and levorotatory enantiomers of bromochlorofluoromethane 1 , one of the simplest chiral molecules, have now been determined. Comparison of the measured Raman optical activity spectrum (in the range of vibrational modes) of an enantiomerically enriched sample of 1 with the calculated spectra allow the assignments ( S )‐(+) and R ‐(−) to be made.