The microwave spectrum of methyl chlorodifluoroacetate: Methyl internal rotation and chlorine nuclear electric quadrupole coupling

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A chirped pulse microwave spectrometer has been used to record microwave spectra of the 35Cl and 37Cl isotopologues of methyl chlorodifluoroacetate, CClF2C(O)OCH3, between 8 GHz and 16 GHz. The target compound was spectroscopically examined as it participated in a supersonic expansion of argon. Only one conformer was observed. The rotational spectra were recorded with sufficient resolution to observe (i) splittings due to the internal rotation of the methyl group, and (ii) splittings from the coupling of the chlorine quadrupolar nucleus. A total of 785 transitions have had quantum numbers assigned. Analysis of the spectra observed has produced an experimental barrier to the methyl group internal rotation, V3, of 370(2) cm-1. It is noted that this barrier is a little lower than that determined for methyl acetate [V3 = 425 cm-1, J. Sheridan, W. Bossert and A. Bauder, J. Mol. Spectrosc., 80 (1980) 1-11], and this is rationalized through a comparison of molecular structures. Lastly, all components of both the 35Cl and 37Cl chlorine nuclear electric quadrupolar coupling tensor have been determined. © 2011 Elsevier Inc. All rights reserved.

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Journal of Molecular Spectroscopy

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