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dc.contributor.authorDodziuk, Helena
dc.contributor.authorRuud, Kenneth
dc.contributor.authorKorona, Tatiana
dc.contributor.authorDemissie, Taye Beyene
dc.date.accessioned2022-06-03T12:40:24Z
dc.date.available2022-06-03T12:40:24Z
dc.date.issued2016-08-18
dc.description.abstractDensity-functional theory and symmetry-adapted perturbation theory calculations on complexes of the enantiomers of CHFClBr with the most stable isomer of C<sub>82</sub>-3 fullerene show that despite the guests being too large for the host cage, they are nevertheless stabilized by electrostatic interactions. The complexation leads to considerable strain on the cage and the guests accompanied by compression of the bonds of the guest molecule, resulting in considerable complexation-induced changes in the infrared (IR), vibrational circular dichroism (VCD), nuclear magnetic resonance (NMR), and UV-vis spectra. The effect of chiral recognition is pronounced only for the <sup>19</sup>F signal in the NMR spectra and in a sign reversal of the rotational strength of the n<sub>CH</sub> stretching vibration of S-CHFClBr@C<sub>82</sub>-3 in the VCD spectrum as compared to that of the free guest, making the sign of this band for the C<sub>82</sub> complexes with the S- and R-guest enantiomers the same. This is a surprising result since vibrational circular dichroism is considered a reliable method for determining the absolute chirality of small molecules and for establishing dominant conformations in biopolymers.en_US
dc.identifier.citationDodziuk, Ruud K, Korona, Demissie TB. Chiral recognition by fullerenes: CHFClBr enantiomers in the C<sub>82</sub> cage. Physical Chemistry, Chemical Physics - PCCP. 2016;18(37):26057-26068en_US
dc.identifier.cristinIDFRIDAID 1396931
dc.identifier.doi10.1039/c6cp05030a
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.urihttps://hdl.handle.net/10037/25375
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.journalPhysical Chemistry, Chemical Physics - PCCP
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/FP7-IDEAS-ERC/279619/EU/Theoretical multiphoton spectroscopy for understanding surfaces and interfaces/SURFSPEC/en_US
dc.relation.urihttp://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp05030a
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2016 The Author(s)en_US
dc.titleChiral recognition by fullerenes: CHFClBr enantiomers in the C82 cageen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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