Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra.

Autor: Groß J; Department of Chemistry, Johannes Gutenberg University, Mainz, Germany., Kühlborn J; Department of Chemistry, Johannes Gutenberg University, Mainz, Germany., Pusch S; Department of Chemistry, Johannes Gutenberg University, Mainz, Germany., Weber C; Department of Chemistry, Johannes Gutenberg University, Mainz, Germany., Andernach L; Department of Chemistry, Johannes Gutenberg University, Mainz, Germany., Renzer G; Department of Chemistry, Johannes Gutenberg University, Mainz, Germany., Eckhardt P; Department of Chemistry, Johannes Gutenberg University, Mainz, Germany., Brauer J; Department of Chemistry, Johannes Gutenberg University, Mainz, Germany., Opatz T; Department of Chemistry, Johannes Gutenberg University, Mainz, Germany.
Jazyk: angličtina
Zdroj: Chirality [Chirality] 2023 Oct; Vol. 35 (10), pp. 753-765. Date of Electronic Publication: 2023 May 25.
DOI: 10.1002/chir.23580
Abstrakt: 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.
(© 2023 The Authors. Chirality published by Wiley Periodicals LLC.)
Databáze: MEDLINE
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