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Ab Initio Calculation of Parity‐Violating Chemical Shifts in NMR Spectra of Chiral Molecules
Author(s) -
Laubender Guido,
Berger Robert
Publication year - 2003
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200390070
Subject(s) - ab initio , chemistry , spectral line , parity (physics) , nmr spectra database , ab initio quantum chemistry methods , molecule , enantiomer , chemical shift , computational chemistry , chemical physics , stereochemistry , physics , organic chemistry , particle physics , quantum mechanics
How to tell left from right: Even without chiral shift reagents, chiral solvents or aggregation phenomena, the NMR spectra of enantiomers differ (see picture)! This is predicted by the electroweak theory and it has been speculated that these chemical shift differences are the most promising route to the first successful measurement of parity‐violating effects in molecules. Here we present the first ab initio results on molecular parity‐violating effects in the NMR spectra of chiral compounds.