Details

Autor(en) / Beteiligte

• Nguyen, Ha Vinh Lam

Titel

The heavy atom substitution and semi-experimental equilibrium structures of 2-ethylfuran obtained by microwave spectroscopy

Ist Teil von

• Journal of molecular structure, 2020-05, Vol.1208, p.127909, Article 127909

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2020

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The substitution rs and semi-experimental equilibrium reSE structures of the two conformers of 2-ethylfuran were obtained using a combination of microwave spectroscopy and quantum chemistry. The microwave spectrum was recorded using a molecular jet Fourier-transform spectrometer operating in the frequency range of 2.0 GHz–26.5 GHz. The spectra of all 13C and 18O isotopologues of both conformers could be measured in their natural abundances and the experimental gas-phase heavy atom structures were determined. All spectra were fitted using a semi-rigid rotor model including centrifugal distortion correction. The molecular geometries were compared with those of related molecules within the frame of the current literature. This work indicated that in some cases, the time required for recording survey scans of a Fourier-transform resonator setup can be reduced significantly with supports from adequate quantum chemical methods and spectral analysis skill. [Display omitted] •Supersonic jet Fourier-transformed microwave spectra in the ground vibrational state of the parent, 13C, and 18O species.•Two conformers observed, one with Cs and one with C1 symmetry.•Structure determinations with very high accuracy.•Observed intensity ratio of the two conformers is the inverse of the energy order.