Absolute configuration of chiral fullerenes and covalent derivatives from their calculated circular dichroism spectra

Abstract

The theoretical circular dichroism (CD) spectra of optically active C₆₀ and C₇₀ bis-adducts with chiral functionalization patterns and of the enantiomers of inherently chiral D₂-C₇₆ and its mono-adducts were calculated by the π-electron SCF-CI-DV MO method. By comparison with the experimental CD spectra, the absolute configurations of these compounds were assigned.

References

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