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

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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.

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Chirality, 35, 10, Wiley Interscience, New York, NY u.a., 2023, https://doi.org/10.1002/chir.23580

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