Acetyl Methyl Torsion in Pentan-2-one As Observed by Microwave Spectroscopy

Maike Andresen (1, 2) , Isabelle Kleiner (1) , Martin Schwell (1) , Wolfgang Stahl (2) , Ha Vinh Lam Nguyen (1)

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

The rotational spectra of two conformers of pentan-2-one (also known as methyl propyl ketone) were recorded in the frequency range from 2 to 40 GHz using two molecular jet Fourier transform microwave spectrometers. Fine splittings due to the internal rotations of the acetyl methyl group CH3CO-and the butyryl methyl group-COCH2CH2CH3 were resolved and analyzed with high accuracy. The torsional barriers of the acetyl and the butyryl methyl groups are 238.14 cm−1 and 979 cm−1 , respectively, for the lowest energy conformer, as well as 188.384 cm−1 and 1032 cm−1 , respectively, for the other one. From the results obtained for the acetyl methyl group, a general rule to predict its torsional barrier in ketones based on the molecular symmetry is proposed.

Domaines: Chimie théorique et/ou physique

Maike Andresen, Isabelle Kleiner, Martin Schwell, Wolfgang Stahl, Ha Vinh Lam Nguyen. Acetyl Methyl Torsion in Pentan-2-one As Observed by Microwave Spectroscopy. Journal of Physical Chemistry A, 2018, 122 (35), pp.7071-7078. ⟨10.1021/acs.jpca.8b06183⟩. ⟨hal-03183068⟩