Gutenberg Open Science: Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra

Please use this identifier to cite or link to this item: http://doi.org/10.25358/openscience-9529

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DC Field	Value	Language
dc.contributor.author	Groß, Jonathan	-
dc.contributor.author	Kühlborn, Jonas	-
dc.contributor.author	Pusch, Stefan	-
dc.contributor.author	Weber, Carina	-
dc.contributor.author	Andernach, Lars	-
dc.contributor.author	Renzer, Galit	-
dc.contributor.author	Eckhardt, Paul	-
dc.contributor.author	Brauer, Jan	-
dc.contributor.author	Opatz, Till	-
dc.date.accessioned	2023-09-12T09:34:12Z	-
dc.date.available	2023-09-12T09:34:12Z	-
dc.date.issued	2023	-
dc.identifier.uri	https://openscience.ub.uni-mainz.de/handle/20.500.12030/9547	-
dc.description.abstract	The 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.sponsorship	Deutsche Forschungsgemeinschaft (DFG)\|491381577\|Open-Access-Publikationskosten 2022–2024 Universität Mainz - Universitätsmedizin	-
dc.language.iso	eng	de
dc.rights	CC BY	*
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/	*
dc.subject.ddc	540 Chemie	de_DE
dc.subject.ddc	540 Chemistry and allied sciences	en_GB
dc.title	Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra	en_GB
dc.type	Zeitschriftenaufsatz	de
dc.identifier.doi	http://doi.org/10.25358/openscience-9529	-
jgu.type.dinitype	article	en_GB
jgu.type.version	Published version	de
jgu.type.resource	Text	de
jgu.organisation.department	FB 09 Chemie, Pharmazie u. Geowissensch.	de
jgu.organisation.number	7950	-
jgu.organisation.name	Johannes Gutenberg-Universität Mainz	-
jgu.rights.accessrights	openAccess	-
jgu.journal.title	Chirality	de
jgu.journal.volume	35	de
jgu.journal.issue	10	de
jgu.pages.start	753	de
jgu.pages.end	765	de
jgu.publisher.year	2023	-
jgu.publisher.name	Wiley Interscience	de
jgu.publisher.place	New York, NY u.a.	de
jgu.publisher.issn	1520-636X	de
jgu.organisation.place	Mainz	-
jgu.subject.ddccode	540	de
jgu.publisher.doi	10.1002/chir.23580	de
jgu.organisation.ror	https://ror.org/023b0x485	-
Appears in collections:	DFG-491381577-H

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