期刊
JOURNAL OF MOLECULAR SPECTROSCOPY
卷 257, 期 1, 页码 82-93出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jms.2009.06.013
关键词
Ab initio calculation; Dipole moment; Microwave spectrum; Propanediol; Rotational spectrum; Structure
资金
- NSF Centers for Chemical Innovation [0847919]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0847919] Funding Source: National Science Foundation
The microwave spectrum of the sugar alcohol 1,2-propanediol (CH3CHOHCH2OH) has been measured over the frequency range 6.5-25.0 GHz with several pulsed-beam Fourier-transform microwave spectrometers. Seven conformers of 1,2-propanediol have been assigned and ab initio electronic structure calculations of the 10 lowest energy forms have been calculated. Stark effect measurements were carried out on several of the lowest energy conformers to provide accurate determinations of the dipole moment components and assist in conformer assignment. (C) 2009 Elsevier Inc. All rights reserved.
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