Skip to Main content Skip to Navigation
Journal articles

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

Abstract : The substitution rs and semi-experimental equilibrium reSE structures of the two conformers of 2ethylfuran 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 to 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.
Document type :
Journal articles
Complete list of metadata

https://hal.u-pec.fr//hal-03181947
Contributor : Ha Vinh Lam Nguyen <>
Submitted on : Friday, March 26, 2021 - 8:23:15 AM
Last modification on : Thursday, April 15, 2021 - 3:08:12 PM

File

2EF_HAL.pdf
Files produced by the author(s)

Identifiers

Collections

Citation

Ha Vinh Lam Nguyen. The heavy atom substitution and semi-experimental equilibrium structures of 2-ethylfuran obtained by microwave spectroscopy. Journal of Molecular Structure, Elsevier, 2020, 1208, pp.127909. ⟨10.1016/j.molstruc.2020.127909⟩. ⟨hal-03181947⟩

Share

Metrics

Record views

51

Files downloads

72