HAL will be down for maintenance from Friday, June 10 at 4pm through Monday, June 13 at 9am. More information
Skip to Main content Skip to Navigation
Journal articles

Gas-phase conformations of 2-methyl-1,3-dithiolane investigated by microwave spectroscopy

Abstract : The conformational analysis of 2-methyl-1,3-dithiolane using quantum chemical calculations at some levels of theory yielded only one stable conformer with envelope geometry. However, other levels of theory indicated two envelope conformers. Analysis of the microwave spectrum recorded using two molecular jet Fourier transform microwave spectrometers covering the frequency range from 2 to 40.0 GHz confirms that only one conformer exists under jet conditions. The experimental spectrum was reproduced using a rigid-rotor model with centrifugal distortion correction within the measurement accuracy of 1.5 kHz, and molecular parameters were determined with very high accuracy. The gas phase structure of the title molecule is compared with the structures of other related molecules studied under the same experimental conditions.
Document type :
Journal articles
Complete list of metadata

Contributor : Ha Vinh Lam Nguyen Connect in order to contact the contributor
Submitted on : Friday, March 26, 2021 - 9:04:27 PM
Last modification on : Tuesday, October 19, 2021 - 6:59:31 PM
Long-term archiving on: : Sunday, June 27, 2021 - 7:19:43 PM


Files produced by the author(s)



Vinh Van, Wolfgang Stahl, Martin Schwell, Ha Vinh Lam Nguyen. Gas-phase conformations of 2-methyl-1,3-dithiolane investigated by microwave spectroscopy. Journal of Molecular Structure, Elsevier, In press, 1156, pp.348-352. ⟨10.1016/j.molstruc.2017.11.084⟩. ⟨hal-03183073⟩



Record views


Files downloads