We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra.
- Authors
Groß, Jonathan; Kühlborn, Jonas; Pusch, Stefan; Weber, Carina; Andernach, Lars; Renzer, Galit; Eckhardt, Paul; Brauer, Jan; Opatz, Till
- 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.
- Subjects
VIBRATIONAL circular dichroism; DENSITY functionals; DENSITY functional theory; CIRCULAR dichroism; VIBRATIONAL spectra; FUNCTIONALS
- Publication
Chirality, 2023, Vol 35, Issue 10, p753
- ISSN
0899-0042
- Publication type
Article
- DOI
10.1002/chir.23580