The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules: the allyl group rotamerization of matrix isolated safrole
Author:
Affiliation:
1. International Centre for Quantum and Molecular Structures
2. Department of Physics
3. College of Sciences, Shanghai University
4. Shanghai
5. China
6. Faculty of Chemistry
7. University of Wrocław
8. Joliot-Curie 14
9. 50-383 Wrocław
10. Poland
Abstract
Conformational changes of the monomeric safrole isolated in low temperature xenon matrices, induced thermally or using narrow-band UV radiation, represent challenging example for the theoretical structural, spectroscopic and energetic analysis.
Funder
Ministerstwo Nauki i Szkolnictwa Wyższego
National Natural Science Foundation of China
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/C9CP00926D
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