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Journal Articles Journal of Molecular Spectroscopy Year : 2018

The effect of internal rotation in p-methyl anisole studied by microwave spectroscopy

Abstract

The Fourier transform microwave spectrum of p-methyl anisole, CH3C6H4OCH3, was measured in the frequency range from 2 to 26.5 GHz under molecular jet conditions. The conformer analysis yielded only one stable conformer, in which all heavy atoms are co-planar, and which was identified after analyzing the spectrum by comparison with the results from quantum chemical calculations. The barrier of the V3 potential of the ring methyl rotor was found to be 49.374548(1) cm−1 , and was compared with that found in other para-substituted toluenes as well as in o-methyl anisole. A comparison between two theoretical approaches treating internal rotations, the rho axis method (program BELGI-Cs) and combined axis method (program XIAM), is also performed.
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Dates and versions

hal-03183097 , version 1 (26-03-2021)

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Lynn Ferres, Wolfgang Stahl, Isabelle Kleiner, Ha Vinh Lam Nguyen. The effect of internal rotation in p-methyl anisole studied by microwave spectroscopy. Journal of Molecular Spectroscopy, 2018, 343, pp.44-49. ⟨10.1016/j.jms.2017.09.008⟩. ⟨hal-03183097⟩
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