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