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Overtone Spectra of 2-Mercaptoethanol and 1,2-Ethanedithiol

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    Overtone Spectra of 2-Mercaptoethanol and 1,2-Ethanedithiol
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    Department of Chemistry, University of Otago, P.O. Box 56, Dunedin, New Zealand
    Department of Chemistry and Biochemistry and CIRES, University of Colorado, Campus Box 215, Boulder, Colorado 80309, United States
    Department of Chemistry, University of Copenhagen, Universitetsparken 5, Copenhagen Ø, Denmark
    * Corresponding author. E-mail: [email protected]. Fax: 45-35320322. Phone: 45-35320334.
    †Present address: Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168, Australia.
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2010, 114, 48, 12692–12700
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    https://doi.org/10.1021/jp9112798
    Published November 10, 2010
    Copyright © 2010 American Chemical Society
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    Abstract

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    Vibrational spectra of vapor-phase 1,2-ethanedithiol and 2-mercaptoethanol were recorded to investigate weak intramolecular interactions. The spectra were recorded with conventional absorption spectroscopy and laser photoacoustic spectroscopy in the 2000−11 000 cm−1 region. The room temperature spectra of each molecule are complicated by contributions from several conformers. Anharmonic oscillator local-mode calculations of the OH- and SH-stretching transitions have been performed to facilitate assignment of the different conformers in the spectra. We observe evidence of hydrogen-bond-like interactions from OH to S, but not from SH to O or S. The OH to S intramolecular interaction in 2-mercaptoethanol is weak and comparable to that found in the OH to O interaction in ethylene glycol.

    Copyright © 2010 American Chemical Society

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    Supporting Information

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    Spectra showing the ΔvCH = 2 and 3 transitions of 2ME and the ΔvCH = 1, 2, 3, and 4 transitions of 1,2-ethanedithiol; tables containing the MP2/aug-cc-pV(T+d)Z and B3LYP/aug-cc-pV(T+d)Z calculated harmonic frequencies and intensities for all conformers of 2ME and EDT, calculated local mode anharmonic oscillator intensities, energies and local mode parameters for the OH- and SH-stretching transitions in 2ME and EDT; AIM data for all conformers at the M06-2x/aug-cc-pV(T+d)Z level of theory and basis set; Z-matrices for five conformers of each species are included. This material is available free of charge via the Internet at http://pubs.acs.org.

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2010, 114, 48, 12692–12700
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp9112798
    Published November 10, 2010
    Copyright © 2010 American Chemical Society
    Request reuse permissions

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