The effects of two internal rotations in the microwave spectrum of ethyl methyl ketone

Ha Vinh Lam Nguyen (1, 2) , Vinh Van , Wolfgang Stahl , Isabelle Kleiner

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

The rotational spectra of ethyl methyl ketone, CH3CH2COCH3, were measured in the microwave region from 2 to 40 GHz using two molecular beam Fourier transform microwave spectrometers. Splittings due to internal rotations of both, the acetyl methyl group −COCH3 and the ethyl methyl group CH3CH2CO−, could be completely resolved. All measured transitions were fitted using two different codes, XIAM and BELGI-Cs-2Tops. Molecular parameters like the rotational constants and the centrifugal distortion constants were determined with very high accuracy. The barrier to internal rotation of the acetyl methyl group was fitted to 181.502(98) cm−1, much lower than the value of 763.87(65) cm−1 found for the ethyl methyl group. The splittings in the spectrum due to internal rotation of the acetyl methyl group are accordingly much larger, up to 1.2 GHz, whereas for the ethyl methyl group only splittings from a few hundreds of kHz up to 4 MHz were observed.

Domaines: Chimie théorique et/ou physique

Ha Vinh Lam Nguyen, Vinh Van, Wolfgang Stahl, Isabelle Kleiner. The effects of two internal rotations in the microwave spectrum of ethyl methyl ketone. Journal of Chemical Physics, 2014, 140 (21), pp.214303. ⟨10.1063/1.4878412⟩. ⟨hal-03183160⟩