Basis set dependence of SO stretching frequencies and its consequences for IR and VCD spectra predictions-Reference-Cited by-同舟云学术

Basis set dependence of SO stretching frequencies and its consequences for IR and VCD spectra predictions

Published:2020 Issue:48 Volume:22 Page:27979-27986
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Scholten Kevin¹²³⁴⁵,Engelage Elric¹²³⁴⁵^ORCID,Merten Christian¹²³⁴⁵^ORCID

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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