How to treat C–F stretching vibrations? A vibrational CD study on chiral fluorinated molecules-Reference-Cited by-同舟云学术

How to treat C–F stretching vibrations? A vibrational CD study on chiral fluorinated molecules

Published:2019 Issue:7 Volume:21 Page:3506-3511
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kreienborg Nora M.¹²³⁴,Merten Christian¹²³⁴^ORCID

Affiliation:

1. Ruhr-Universität Bochum

2. Fakultät für Chemie und Biochemie

3. 44801 Bochum

4. Germany

Abstract

Due to the poor prediction of harmonic frequencies, vibrational modes containing C–F stretching motions are often strongly misplaced by common hybrid functionals. Herein we show that M06-2X functional performs exceptionally good in these cases.

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/2019/CP/C8CP02395F

Reference38 articles.

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4. Asymmetric Synthesis of Carbocyclic Propellanes

5. Vibrational optical activity as probe for intermolecular interactions

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