Basis set dependence of SO stretching frequencies and its consequences for IR and VCD spectra predictions
Author:
Affiliation:
1. Ruhr-Universität Bochum
2. Fakultät für Chemie und Biochemie
3. Organische Chemie II
4. 44801 Bochum
5. Germany
Abstract
Using chiral tosylates as model systems we evaluate the effect of diffuse and polarization functions on the quality of predicted VCD and IR spectra. Polarization functions on sulfur are shown to be important to reliable determine ACs using VCD.
Funder
Deutsche Forschungsgemeinschaft
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP05420H
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