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Journal Articles Journal of Chemical Physics Year : 2018

Conformational effects on the torsional barriers in m-methylanisole studied by microwave spectroscopy

Abstract

The microwave spectrum of m-methylanisole (also known as 3-methylanisole, or 3-methoxytoluene) was measured using a pulsed molecular jet Fourier transform microwave spectrometer operating in the frequency range of 2–26.5 GHz. Quantum chemical calculations predicted two conformers with the methoxy group in trans or cis position related to the ring methyl group, both of which were assigned in the experimental spectrum. Due to the internal rotation of the ring methyl group, all rotational transitions introduced large A-E splittings up to several GHz, which were analyzed with a newly developed program, called aixPAM, working in the principal axis system. There are significant differences in the V3 potential barriers of 55.7693(90) cm−1 and 36.6342(84) cm−1 determined by fitting 223 and 320 torsional components of the cis and the trans conformer, respectively. These values were compared with those found in other m-substituted toluenes as well as in o- and p-methylanisole. A comparison between the aixPAM and the XIAM code (using a combined axis system) was also performed.
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Dates and versions

hal-03183072 , version 1 (26-03-2021)

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Lynn Ferres, Wolfgang Stahl, Ha Vinh Lam Nguyen. Conformational effects on the torsional barriers in m-methylanisole studied by microwave spectroscopy. Journal of Chemical Physics, 2018, 148 (12), pp.124304. ⟨10.1063/1.5016273⟩. ⟨hal-03183072⟩
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