Conformational Effect on the Large Amplitude Motions of 3,4-Dimethylanisole Explored by Microwave Spectroscopy - Archive ouverte HAL Access content directly
Journal Articles Journal of Physical Chemistry A Year : 2019

Conformational Effect on the Large Amplitude Motions of 3,4-Dimethylanisole Explored by Microwave Spectroscopy

Abstract

The microwave spectrum of 3,4-dimethylanisole, a molecule containing three methyl groups allowing for internal rotation, was recorded using a pulsed molecular jet Fourier transform microwave spectrometer operating in the frequency range from 2.0 to 26.5 GHz. Quantum chemical calculations yielded two conformers with a trans and a cis configuration of the methoxy group, both of which were assigned in the experimental spectrum. Torsional splittings due to the internal rotations of two methyl groups attached to the aromatic ring were resolved and analysed. The rotation-torsional transitions could be reproduced to measurement accuracy, yielding well-determined rotational and internal rotation parameters. The torsional barriers of the methyl groups at the meta and para position were deduced to be 430.00(37) and 467.90(17) cm−1 , respectively, for the cis-conformer. The respective values for the trans-conformer are 499.64(26) and 533.54(22) cm−1. A labelling scheme for the G18 group written as the semidirect product (C3I x C3I)⨴Cs was introduced.
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Dates and versions

hal-03183062 , version 1 (26-03-2021)

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Lynn Ferres, Jenny Cheung, Wolfgang Stahl, Ha Vinh Lam Nguyen. Conformational Effect on the Large Amplitude Motions of 3,4-Dimethylanisole Explored by Microwave Spectroscopy. Journal of Physical Chemistry A, 2019, 123 (16), pp.3497-3503. ⟨10.1021/acs.jpca.9b00029⟩. ⟨hal-03183062⟩
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