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

Vinh Van (1) , Wolfgang Stahl (1) , Martin Schwell (2) , Ha Vinh Lam Nguyen (2)

1 RWTH - Rheinisch-Westfälische Technische Hochschule Aachen University
2 LISA (UMR_7583) - Laboratoire Interuniversitaire des Systèmes Atmosphériques

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.

Mots clés: rotational spectroscopy; conformational analysis; dithiolane; five-membered ring; ab initio calculations

Domaines: Chimie théorique et/ou physique

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, In press, 1156, pp.348-352. ⟨10.1016/j.molstruc.2017.11.084⟩. ⟨hal-03183073⟩