Details
| Original language | English |
|---|---|
| Article number | 111372 |
| Journal | Journal of molecular spectroscopy |
| Volume | 373 |
| Early online date | 11 Sept 2020 |
| Publication status | Published - Sept 2020 |
Abstract
Rotational transitions of gauche-acetone cyanohydrin are measured in the microwave range between 5 and 23 GHz. Results from quantum chemical calculations indicate that the hydrogen atom of the hydroxyl group undergoes a tunneling motion connecting two equivalent structures. The observed signals are assigned to the two lowest tunneling substates 0+ and 0-, which belong to either a- or c-type transitions exhibiting Coriolis splittings of a few MHz. Additional hyperfine structure arises from the quadrupole coupling 14N nucleus. The energy separation ΔE between the 0+ and 0- states is predicted to be around 50 GHz. The molecular structure and internal dynamics are discussed in terms of their spectral signatures.
Keywords
- Astrochemistry, Coriolis coupling, Cyanohydrin, High-resolution microwave spectroscopy, Prebiotics
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of molecular spectroscopy, Vol. 373, 111372, 09.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Proton inversion tunneling in the rotational spectrum of acetone cyanohydrin
AU - Buschmann, Philipp
AU - Lengsfeld, Kevin G.
AU - Aydt, Kathryn
AU - Jahn, Michaela K.
AU - Herbers, Sven
AU - Travers, Michael J.
AU - Nguyen, Ha Vinh Lam
AU - Grabow, Jens Uwe
N1 - Funding Information: We thank the Land Niedersachsen and the Deutsche Forschungsgemeinschaft for funds. K.G.L. gratefully acknowledges the Fonds der Chemischen Industrie for a Ph.D. fellowship. H.V.L.N. was supported by the Agence Nationale de la Recherche ANR (project ID ANR-18-CE29-0011).
PY - 2020/9
Y1 - 2020/9
N2 - Rotational transitions of gauche-acetone cyanohydrin are measured in the microwave range between 5 and 23 GHz. Results from quantum chemical calculations indicate that the hydrogen atom of the hydroxyl group undergoes a tunneling motion connecting two equivalent structures. The observed signals are assigned to the two lowest tunneling substates 0+ and 0-, which belong to either a- or c-type transitions exhibiting Coriolis splittings of a few MHz. Additional hyperfine structure arises from the quadrupole coupling 14N nucleus. The energy separation ΔE between the 0+ and 0- states is predicted to be around 50 GHz. The molecular structure and internal dynamics are discussed in terms of their spectral signatures.
AB - Rotational transitions of gauche-acetone cyanohydrin are measured in the microwave range between 5 and 23 GHz. Results from quantum chemical calculations indicate that the hydrogen atom of the hydroxyl group undergoes a tunneling motion connecting two equivalent structures. The observed signals are assigned to the two lowest tunneling substates 0+ and 0-, which belong to either a- or c-type transitions exhibiting Coriolis splittings of a few MHz. Additional hyperfine structure arises from the quadrupole coupling 14N nucleus. The energy separation ΔE between the 0+ and 0- states is predicted to be around 50 GHz. The molecular structure and internal dynamics are discussed in terms of their spectral signatures.
KW - Astrochemistry
KW - Coriolis coupling
KW - Cyanohydrin
KW - High-resolution microwave spectroscopy
KW - Prebiotics
UR - http://www.scopus.com/inward/record.url?scp=85091650870&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2020.111372
DO - 10.1016/j.jms.2020.111372
M3 - Article
AN - SCOPUS:85091650870
VL - 373
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
M1 - 111372
ER -