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Vibrational Overtone Spectroscopy of Jet-Cooled Aminophenols as a Probe for Rotational Isomers

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    Vibrational Overtone Spectroscopy of Jet-Cooled Aminophenols as a Probe for Rotational Isomers
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    Department of Chemistry, University of Otago, P.O. Box 56, Dunedin, New Zealand
    Chemical Resources Laboratory, Tokyo Institute of Technology, PRESTO/JST, 4259 Nagatsuta, Yokohama, 226-8053, Japan
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2004, 108, 20, 4420–4427
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    https://doi.org/10.1021/jp037577y
    Published April 27, 2004
    Copyright © 2004 American Chemical Society
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    Abstract

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    Nonresonant ionization detected (NID) spectroscopy has been used to record the OH-, NH-, and CH-stretching vibrational overtone spectra of o-, m-, and p-aminophenol (aminohydroxybenzene; hydroxyaniline) in the collision-free environment of a supersonic jet. The OH-, NH-, and CH-stretching fundamental vibrations of jet-cooled o- and m-aminophenol have also been studied by NID and infrared-depletion techniques. We use an anharmonic oscillator local mode model, with one oscillator for each OH, NH, and CH bond, to calculate the frequencies and intensities of the stretching transitions and facilitate the assignment of the measured vibrational spectra. In the case of m-aminophenol, the presence of two rotational isomers is clearly demonstrated in the higher vibrational overtone spectra. For o-aminophenol, we find that one rotational isomer dominates, and the possible existence of a second is discussed. Electronic structure calculations are used to determine and explain the relative energies of the various rotational isomers. Our results show that vibrational overtone spectroscopy combined with jet-cooled conditions is a powerful technique for distinguishing between rotational isomers.

    Copyright © 2004 American Chemical Society

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     Corresponding author. E-mail:  [email protected]. Fax:  64-3-479-7906. Phone:  64-3-479-5378.

    Supporting Information Available

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    One table with B3LYP/6-311++G(2d,2p) calculated harmonic frequencies and intensities of the aminophenol structures shown in Figure 1. 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 2004, 108, 20, 4420–4427
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp037577y
    Published April 27, 2004
    Copyright © 2004 American Chemical Society
    Request reuse permissions

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