Please use this identifier to cite or link to this item:
http://doi.org/10.25358/openscience-9529
Authors: | Groß, Jonathan Kühlborn, Jonas Pusch, Stefan Weber, Carina Andernach, Lars Renzer, Galit Eckhardt, Paul Brauer, Jan Opatz, Till |
Title: | Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra |
Online publication date: | 12-Sep-2023 |
Year of first publication: | 2023 |
Language: | english |
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. |
DDC: | 540 Chemie 540 Chemistry and allied sciences |
Institution: | Johannes Gutenberg-Universität Mainz |
Department: | FB 09 Chemie, Pharmazie u. Geowissensch. |
Place: | Mainz |
ROR: | https://ror.org/023b0x485 |
DOI: | http://doi.org/10.25358/openscience-9529 |
Version: | Published version |
Publication type: | Zeitschriftenaufsatz |
License: | CC BY |
Information on rights of use: | https://creativecommons.org/licenses/by/4.0/ |
Journal: | Chirality 35 10 |
Pages or article number: | 753 765 |
Publisher: | Wiley Interscience |
Publisher place: | New York, NY u.a. |
Issue date: | 2023 |
ISSN: | 1520-636X |
Publisher DOI: | 10.1002/chir.23580 |
Appears in collections: | DFG-491381577-H |
Files in This Item:
File | Description | Size | Format | ||
---|---|---|---|---|---|
![]() | comparison_of_different_densi-20230912113036514.pdf | 1.16 MB | Adobe PDF | View/Open |