Absolute configuration of chiral fullerenes and covalent derivatives from their calculated circular dichroism spectra
- 1 January 1998
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 8,p. 1719-1724
- https://doi.org/10.1039/a803689f
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.Keywords
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