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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
Version: Published version
Publication type: Zeitschriftenaufsatz
License: CC BY
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Journal: Chirality
Pages or article number: 753
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

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