Details
| Original language | English |
|---|---|
| Pages (from-to) | 3620-3624 |
| Number of pages | 5 |
| Journal | CHEMPHYSCHEM |
| Volume | 18 |
| Issue number | 24 |
| Early online date | 6 Nov 2017 |
| Publication status | Published - 15 Dec 2017 |
Abstract
The conformational landscape of the bicyclic molecule 2-decalone has been studied in a jet-cooled expansion by using rotational spectroscopy. The investigation covered the frequency region 7–19 GHz using broadband fast-passage IMPACT Fourier-transform microwave techniques. The introduction of the asymmetric carbonyl substituent in the double-chair decalin skeleton originates two distinct inverting conformers with cis ring junction, which were independently identified and characterized in the gas phase. Additionally, a single trans conformer was detected, as expected for the non-inverting equatorial ring junction. Accurate rotational parameters and quartic centrifugal distortion constants have been determined for the three observed species. A population estimation is given for the observed conformations based on relative intensities. Supporting ab initio calculations up to MP2/cc-pVTZ complement the experimental work.
Keywords
- ab initio calculations, bicyclic compounds, conformational analysis, rotational spectroscopy, supersonic jets
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: CHEMPHYSCHEM, Vol. 18, No. 24, 15.12.2017, p. 3620-3624.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Inversion of Bicyclic Decanes
T2 - Rotational Spectra of the Trans and Double Cis Conformations of 2-Decalone
AU - Wachsmuth, Dennis
AU - Jahn, Michaela K.
AU - Blanco, Susana
AU - Gigosos, Marco A.
AU - Lesarri, Alberto
AU - Grabow, Jens Uwe
N1 - Funding Information: Financial support from the Deutsche Forschungsgemeinschaft (DFG), the Land Niedersachsen and the Spanish MINECO-FEDER project CTQ2015-68148-C2 is gratefully acknowledged. Theoretical calculations used resources of the Leibniz University IT Service (LUIS). Publisher Copyright: © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim Copyright: Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2017/12/15
Y1 - 2017/12/15
N2 - The conformational landscape of the bicyclic molecule 2-decalone has been studied in a jet-cooled expansion by using rotational spectroscopy. The investigation covered the frequency region 7–19 GHz using broadband fast-passage IMPACT Fourier-transform microwave techniques. The introduction of the asymmetric carbonyl substituent in the double-chair decalin skeleton originates two distinct inverting conformers with cis ring junction, which were independently identified and characterized in the gas phase. Additionally, a single trans conformer was detected, as expected for the non-inverting equatorial ring junction. Accurate rotational parameters and quartic centrifugal distortion constants have been determined for the three observed species. A population estimation is given for the observed conformations based on relative intensities. Supporting ab initio calculations up to MP2/cc-pVTZ complement the experimental work.
AB - The conformational landscape of the bicyclic molecule 2-decalone has been studied in a jet-cooled expansion by using rotational spectroscopy. The investigation covered the frequency region 7–19 GHz using broadband fast-passage IMPACT Fourier-transform microwave techniques. The introduction of the asymmetric carbonyl substituent in the double-chair decalin skeleton originates two distinct inverting conformers with cis ring junction, which were independently identified and characterized in the gas phase. Additionally, a single trans conformer was detected, as expected for the non-inverting equatorial ring junction. Accurate rotational parameters and quartic centrifugal distortion constants have been determined for the three observed species. A population estimation is given for the observed conformations based on relative intensities. Supporting ab initio calculations up to MP2/cc-pVTZ complement the experimental work.
KW - ab initio calculations
KW - bicyclic compounds
KW - conformational analysis
KW - rotational spectroscopy
KW - supersonic jets
UR - http://www.scopus.com/inward/record.url?scp=85032982519&partnerID=8YFLogxK
U2 - 10.1002/cphc.201700848
DO - 10.1002/cphc.201700848
M3 - Article
C2 - 29105947
AN - SCOPUS:85032982519
VL - 18
SP - 3620
EP - 3624
JO - CHEMPHYSCHEM
JF - CHEMPHYSCHEM
SN - 1439-4235
IS - 24
ER -