Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra

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dc.contributor.authorGroß, Jonathan
dc.contributor.authorKühlborn, Jonas
dc.contributor.authorPusch, Stefan
dc.contributor.authorWeber, Carina
dc.contributor.authorAndernach, Lars
dc.contributor.authorRenzer, Galit
dc.contributor.authorEckhardt, Paul
dc.contributor.authorBrauer, Jan
dc.contributor.authorOpatz, Till
dc.date.accessioned2023-09-12T09:34:12Z
dc.date.available2023-09-12T09:34:12Z
dc.date.issued2023
dc.description.abstractThe determination of the absolute configuration (AC) of an organic molecule is still a challenging task for which the combination of spectroscopic with quantum-mechanical methods has become a promising approach. In this study, we investigated the accuracy of DFT methods (480 overall combinations of 15 functionals, 16 basis sets, and 2 solvation models) to calculate the VCD spectra of six chiral organic molecules in order to benchmark their capability to facilitate the determination of the AC.en_GB
dc.description.sponsorshipDeutsche Forschungsgemeinschaft (DFG)|491381577|Open-Access-Publikationskosten 2022–2024 Universität Mainz - Universitätsmedizin
dc.identifier.doihttp://doi.org/10.25358/openscience-9529
dc.identifier.urihttps://openscience.ub.uni-mainz.de/handle/20.500.12030/9547
dc.language.isoeng
dc.rightsCC-BY-4.0
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subject.ddc540 Chemiede_DE
dc.subject.ddc540 Chemistry and allied sciencesen_GB
dc.titleComparison of different density functional theory methods for the calculation of vibrational circular dichroism spectraen_GB
dc.typeZeitschriftenaufsatzde_DE
jgu.apc.pricePAR-Fee
jgu.apc.transformationcontractWiley (DEAL)
jgu.journal.issue10
jgu.journal.titleChirality
jgu.journal.volume35
jgu.organisation.departmentFB 09 Chemie, Pharmazie u. Geowissensch.de_DE
jgu.organisation.nameJohannes Gutenberg-Universität Mainzde_DE
jgu.organisation.number7950
jgu.organisation.placeMainz
jgu.organisation.rorhttps://ror.org/023b0x485
jgu.pages.end765
jgu.pages.start753
jgu.publisher.doi10.1002/chir.23580
jgu.publisher.issn1520-636X
jgu.publisher.nameWiley Interscience
jgu.publisher.placeNew York, NY u.a.
jgu.publisher.year2023
jgu.rights.accessrightsopenAccessen_GB
jgu.subject.ddccode540
jgu.subject.dfgNaturwissenschaftende_DE
jgu.type.dinitypeArticleen_GB
jgu.type.resourceTexten_GB
jgu.type.versionPublished versionen_GB

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