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A facile method to determine the absolute structure of achiral molecules: Supramolecular-tilt structures

AuthorsTejedor, Rosa M.; Uriel, Santiago; Graus, Sara; Sierra, Teresa; Claramunt, Rosa M.; López, Concepción; Pérez-Torralba, Marta; Alkorta, Ibon ; Elguero, José ; Serrano, José Luis
Enantiomeric excess
Noncovalent interactions
Vibrational circular dichroism
X-ray diffraction
Issue Date2013
PublisherJohn Wiley & Sons
CitationChemistry - A European Journal 19: 6044- 6051 (2013)
AbstractAchiral compounds 4-methoxy-4-(p-methoxyphenyl)cyclohexanoneethylene ketal (2), 4-hydroxy-4-(p-methoxy phenyl)cyclohexanoneethylene ketal (3), and 3,5-dimethyl-4-nitropyrazole (4) crystallized in chiral structures and the samples showed an enantiomeric excess. We have determined the absolute structures of these compounds by using X-ray diffraction with copper radiation at low temperatures. Moreover, we have also established the prevalent absolute structures in these samples, by comparing their calculated and solid-state vibrational circular dichroism (VCD) spectra. The consistency of this method was confirmed by using (R,R)-2,8-diiodo-4,10-dimethyl-6 H,12H-5,11-methano- dibenzo[b,f][1,5]diazocine, Tröger′s base, (R,R)-1, as a chiral compound of known absolute configuration. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Identifiersdoi: 10.1002/chem.201204197
issn: 0947-6539
e-issn: 1521-3765
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