期刊
JOURNAL OF MOLECULAR SPECTROSCOPY
卷 343, 期 -, 页码 121-125出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jms.2017.11.007
关键词
Microwave spectroscopy; Rotational spectroscopy; Internal rotation
资金
- Fonds der Chemischen Industrie (FCI)
- RWTH Aachen University [jara0124]
The microwave spectrum of 2,5-dimethylfuran was recorded using two pulsed molecular jet Fourier transform microwave spectrometers which cover the frequency range from 2 to 40 GHz. The internal rotations of two equivalent methyl tops with a barrier height of approximately 439.15 cm(-1) introduce torsional splittings of all rotational transitions in the spectrum. For the spectral analysis, two different computer programs were applied and compared, the PAM-C-2v-2tops code based on the principal axis method which treats several torsional states simultaneously, and the XIAM code based on the combined axis method, yielding accurate molecular parameters. The experimental work was supplemented by quantum chemical calculations. Two-dimensional potential energy surfaces depending on the torsional angles of both methyl groups were calculated and parametrized. (c) 2017 Elsevier Inc. All rights reserved.
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