Open AccessMethyl Internal Rotation in the Microwave Spectrum of Vinyl Acetate
Author(s) -
Ha Vinh Lam Nguyen,
A. Jabri,
Vinh Van,
Wolfgang Stahl
Publication year - 2014
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/jp5075829
Subject(s) - internal rotation , microwave , rotational spectrum , distortion (music) , rotation (mathematics) , spectrometer , rotational spectroscopy , analytical chemistry (journal) , spectral line , atomic physics , fourier transform , chemistry , rotational transition , range (aeronautics) , fourier transform infrared spectroscopy , stark effect , nuclear magnetic resonance , materials science , physics , optics , classical mechanics , organic chemistry , quantum mechanics , mathematics , cmos , angular momentum , amplifier , engineering , composite material , geometry , mechanical engineering , optoelectronics
The rotational spectrum of vinyl acetate, CH3(CO)OCH═CH2, was measured using two molecular beam Fourier transform microwave spectrometers operating in the frequency range from 2 to 40 GHz. Large splittings up to 2 GHz occurred due to the internal rotation of the acetyl methyl group CH3CO with a V3 potential of 151.492(34) cm(-1), much larger than the barrier of approximately 100 cm(-1) often found in acetates. The torsional transitions were fitted using three different programs XIAM, ERHAM, and BELGI-Cs, whereby the rotational constants, centrifugal distortion constants, and the internal rotation parameters could be determined with very high accuracy. The experimental results were supported by quantum chemical calculations. For a conformational analysis, potential energy surfaces were calculated.
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