Probing the Methyl Torsional Barriers of the E and Z Isomers of Butadienyl Acetate by Microwave Spectroscopy - Archive ouverte HAL Access content directly
Journal Articles ChemPhysChem Year : 2016

Probing the Methyl Torsional Barriers of the E and Z Isomers of Butadienyl Acetate by Microwave Spectroscopy

Atef Jabri
  • Function : Author
Vinh Van
  • Function : Author
Wolfgang Stahl
Isabelle Kleiner

Abstract

The Fourier transform microwave spectra of the E and the Z isomer of butadienyl acetate were measured in the frequency range from 2 to 26.5 GHz under molecular jet conditions. The most stable conformer of each isomer, in which all heavy atoms are located in a symmetry plane, was identified after analyzing the spectrum by comparison with the results from quantum chemical calculations. The barriers to internal rotation of the acetyl methyl group are 149.1822(20) cm−1 and 150.2128(48) cm−1 for the E and the Z isomer, respectively, and are similar to that of vinyl acetate. A comparison between two theoretical approaches treating internal rotations, the rho axis method and combined axis method, is also performed. The influence of the alkyl chain R on the methyl torsional barriers in acetates CH3-COOR is discussed.
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hal-03183147 , version 1 (26-03-2021)

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Atef Jabri, Vinh Van, Ha Vinh Lam Nguyen, Wolfgang Stahl, Isabelle Kleiner. Probing the Methyl Torsional Barriers of the E and Z Isomers of Butadienyl Acetate by Microwave Spectroscopy. ChemPhysChem, 2016, 17 (17), pp.2660-2665. ⟨10.1002/cphc.201600265⟩. ⟨hal-03183147⟩
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