Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra
| 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.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.identifier.doi | http://doi.org/10.25358/openscience-9529 | |
| dc.identifier.uri | https://openscience.ub.uni-mainz.de/handle/20.500.12030/9547 | |
| dc.language.iso | eng | de |
| dc.rights | CC-BY-4.0 | * |
| 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 |
| jgu.journal.issue | 10 | de |
| jgu.journal.title | Chirality | de |
| jgu.journal.volume | 35 | de |
| jgu.organisation.department | FB 09 Chemie, Pharmazie u. Geowissensch. | de |
| jgu.organisation.name | Johannes Gutenberg-Universität Mainz | |
| jgu.organisation.number | 7950 | |
| jgu.organisation.place | Mainz | |
| jgu.organisation.ror | https://ror.org/023b0x485 | |
| jgu.pages.end | 765 | de |
| jgu.pages.start | 753 | de |
| jgu.publisher.doi | 10.1002/chir.23580 | de |
| jgu.publisher.issn | 1520-636X | de |
| jgu.publisher.name | Wiley Interscience | de |
| jgu.publisher.place | New York, NY u.a. | de |
| jgu.publisher.year | 2023 | |
| jgu.rights.accessrights | openAccess | |
| jgu.subject.ddccode | 540 | de |
| jgu.subject.dfg | Naturwissenschaften | de |
| jgu.type.dinitype | Article | en_GB |
| jgu.type.resource | Text | de |
| jgu.type.version | Published version | de |