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Publication Citation: Distinguishing Tunneling Pathways For Two Chiral Conformer Pairs Of 1,3-Propanediol From The Microwave Spectrum

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Author(s): Francis J. Lovas; David F. Plusquellic; Brooks H. Pate; Justin L. Neill; Matt T. Muckle; Anthony J. Remijan;
Title: Distinguishing Tunneling Pathways For Two Chiral Conformer Pairs Of 1,3-Propanediol From The Microwave Spectrum
Published: November 19, 2009
Abstract: Using both a cavity and a broadband microwave spectrometers, the microwave spectrum of the sugar alcohol 1,3-propanediol (CH2OHCH2CH2OH) has been measured over the frequency range 6.7 GHz to 25.4 GHz. Two conformers of 1,3-propanediol have been assigned and ab initio electronic structure calculations of the eight lowest energy forms have been calculated. Both conformers exhibit tunneling between equivalent structures and split the a-type transitions by about 11 MHz for conformer I and 78 MHz for conformer II. The tunneling pathways have been examined with ab initio calculations. Stark effect measurements were carried out on the lowest energy conformer to provide accurate determinations of the dipole moment components.
Citation: Journal of Molecular Spectroscopy
Volume: 113
Issue: 46
Pages: pp. 12911 - 12918
Keywords: Ab Initio Structure; Dipole Moment; Microwave Spectrum; Propanediol; Rotational Spectrum; Tunneling
Research Areas: Spectroscopy, Molecular Spectroscopy