Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra
- Publication type:
- Journal article
- Metadata:
-
- Autoren
- Jonathan Gross
- Jonas Kuehlborn
- Stefan Pusch
- Carina Weber
- Lars Andernach
- Galit Renzer
- Paul Eckhardt
- Jan Brauer
- Till Opatz
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000994285500001&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1002/chir.23580
- eISSN
- 1520-636X
- Externe Identifier
- Clarivate Analytics Document Solution ID: R2VG9
- PubMed Identifier: 37227055
- ISSN
- 0899-0042
- Ausgabe der Veröffentlichung
- 10
- Zeitschrift
- CHIRALITY
- Schlüsselwörter
- absolute configuration determination
- basis set
- benchmark
- DFT
- functional
- solvation
- VCD
- Paginierung
- 753 - 765
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Titel
- Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra
- Sub types
- Article
- Ausgabe der Zeitschrift
- 35
Data source: Web of Science (Lite)
- Other metadata sources:
-
- Abstract
- <jats:title>Abstract</jats:title><jats:p>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.</jats:p>
- Autoren
- Jonathan Groß
- Jonas Kühlborn
- Stefan Pusch
- Carina Weber
- Lars Andernach
- Galit Renzer
- Paul Eckhardt
- Jan Brauer
- Till Opatz
- DOI
- 10.1002/chir.23580
- eISSN
- 1520-636X
- ISSN
- 0899-0042
- Ausgabe der Veröffentlichung
- 10
- Zeitschrift
- Chirality
- Sprache
- en
- Online publication date
- 2023
- Paginierung
- 753 - 765
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Herausgeber
- Wiley
- Herausgeber URL
- http://dx.doi.org/10.1002/chir.23580
- Datum der Datenerfassung
- 2023
- Titel
- Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra
- Ausgabe der Zeitschrift
- 35
Data source: Crossref
- 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.
- Addresses
- Department of Chemistry, Johannes Gutenberg University, Mainz, Germany.
- Autoren
- Jonathan Groß
- Jonas Kühlborn
- Stefan Pusch
- Carina Weber
- Lars Andernach
- Galit Renzer
- Paul Eckhardt
- Jan Brauer
- Till Opatz
- DOI
- 10.1002/chir.23580
- eISSN
- 1520-636X
- Externe Identifier
- PubMed Identifier: 37227055
- Funding acknowledgements
- Alliance for High Performance Computing in Rhineland-Palatinate:
- Gauss Alliance e.V.:
- Open access
- false
- ISSN
- 0899-0042
- Ausgabe der Veröffentlichung
- 10
- Zeitschrift
- Chirality
- Sprache
- eng
- Medium
- Print-Electronic
- Online publication date
- 2023
- Paginierung
- 753 - 765
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Publisher licence
- CC BY
- Datum der Datenerfassung
- 2023
- Titel
- Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 35
Data source: Europe PubMed Central
- 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.
- Date of acceptance
- 2023
- Autoren
- Jonathan Groß
- Jonas Kühlborn
- Stefan Pusch
- Carina Weber
- Lars Andernach
- Galit Renzer
- Paul Eckhardt
- Jan Brauer
- Till Opatz
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/37227055
- DOI
- 10.1002/chir.23580
- eISSN
- 1520-636X
- Funding acknowledgements
- Alliance for High Performance Computing in Rhineland-Palatinate:
- Gauss Alliance e.V.:
- Ausgabe der Veröffentlichung
- 10
- Zeitschrift
- Chirality
- Schlüsselwörter
- DFT
- VCD
- absolute configuration determination
- basis set
- benchmark
- functional
- solvation
- Sprache
- eng
- Country
- United States
- Paginierung
- 753 - 765
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Titel
- Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 35
Data source: PubMed
- Author's licence
- CC-BY
- Autoren
- Jonathan Groß
- Jonas Kühlborn
- Stefan Pusch
- Carina Weber
- Lars Andernach
- Galit Renzer
- Paul Eckhardt
- Jan Brauer
- Till Opatz
- Hosting institution
- Universitätsbibliothek Mainz
- Sammlungen
- DFG-491381577-H
- Resource version
- Published version
- DOI
- 10.1002/chir.23580
- Funding acknowledgements
- Deutsche Forschungsgemeinschaft (DFG)|491381577|Open-Access-Publikationskosten 2022–2024 Universität Mainz - Universitätsmedizin
- File(s) embargoed
- false
- Open access
- true
- ISSN
- 1520-636X
- Ausgabe der Veröffentlichung
- 10
- Zeitschrift
- Chirality
- Schlüsselwörter
- 540 Chemie
- 540 Chemistry and allied sciences
- Sprache
- eng
- Open access status
- Open Access
- Paginierung
- 753 - 765
- Datum der Veröffentlichung
- 2023
- Public URL
- https://openscience.ub.uni-mainz.de/handle/20.500.12030/9547
- Herausgeber
- Wiley Interscience
- Datum der Datenerfassung
- 2023
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2023
- Zugang
- Public
- Titel
- Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra
- Ausgabe der Zeitschrift
- 35
Files
comparison_of_different_densi-20230912113036514.pdf
Data source: OPENSCIENCE.UB
- Beziehungen:
- Property of