Depending on their relative orientation, coupled oscillating carbonyl groups provide a VCD spectrum with a characteristic CO bond stretching region showing a strong bisignate VCD feature, which can be readily predicted adopting long available semiempirical methods. The extended coupled oscillator (ECO) formalism has been used to assign the absolute configuration of a recently synthesized chiral 3-substituted isoindolinone. The prediction of (S) configuration for the (-) enantiomer has been confirmed by quantum mechanical calculations
Absolute configuration assignment made easier by the VCD of coupled oscillating carbonyls: the case of ()-propanedioic acids, 2-(2,3)-dihydro-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl ester
MASSA, Antonio;RIZZO, Paola;MONACO, Guglielmo;ZANASI, Riccardo
2013-01-01
Abstract
Depending on their relative orientation, coupled oscillating carbonyl groups provide a VCD spectrum with a characteristic CO bond stretching region showing a strong bisignate VCD feature, which can be readily predicted adopting long available semiempirical methods. The extended coupled oscillator (ECO) formalism has been used to assign the absolute configuration of a recently synthesized chiral 3-substituted isoindolinone. The prediction of (S) configuration for the (-) enantiomer has been confirmed by quantum mechanical calculationsFile in questo prodotto:
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