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

Published

Author(s)

Francis J. Lovas, Brooks H. Pate, Justin L. Neill, Matt T. Muckle, Anthony J. Remijan

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 Physical Chemistry A
Volume
113
Issue
46

Keywords

Ab Initio Structure, Dipole Moment, Microwave Spectrum, Propanediol, Rotational Spectrum, Tunneling

Citation

Lovas, F. , Pate, B. , Neill, J. , Muckle, M. and J., A. (2009), Distinguishing Tunneling Pathways For Two Chiral Conformer Pairs Of 1,3-Propanediol From The Microwave Spectrum, Journal of Physical Chemistry A, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=902614 (Accessed February 26, 2024)
Created November 19, 2009, Updated February 19, 2017