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Issue 24, 2017
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Fermi resonance as a means to determine the hydrogen-bonding status of two infrared probes

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Abstract

The C[double bond, length as m-dash]O/C[triple bond, length as m-dash]N stretching vibration arising from a carbonyl/nitrile functional group in various molecular systems has been frequently used to assess, for example, local hydrogen-bonding interactions, among other applications. However, in practice it is not always easy to ascertain whether the carbonyl or nitrile group in question is engaged in such interactions. Herein, we use 4-cyanoindole and cyclopentanone as models to show that, when a fundamental C[double bond, length as m-dash]O or C[triple bond, length as m-dash]N stretching mode is involved in Fermi resonance, the underlying vibrational coupling constant (W) is a convenient reporter of the hydrogen-bonding status of the corresponding carbonyl or nitrile group. Specifically, we find that for both groups a W value of 7.7 cm−1 or greater is indicative of their involvement in hydrogen-bonding interactions. Furthermore, we find that, as observed in similar studies, the Fermi resonance coupling leads to quantum beats in the two-dimensional infrared spectra of 4-cyanoindole in isopropanol, with a period of about 1.9 ps.

Graphical abstract: Fermi resonance as a means to determine the hydrogen-bonding status of two infrared probes

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Publication details

The article was received on 14 Apr 2017, accepted on 04 Jun 2017 and first published on 05 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02442H
Citation: Phys. Chem. Chem. Phys., 2017,19, 16144-16150
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    Fermi resonance as a means to determine the hydrogen-bonding status of two infrared probes

    J. M. Rodgers, R. M. Abaskharon, B. Ding, J. Chen, W. Zhang and F. Gai, Phys. Chem. Chem. Phys., 2017, 19, 16144
    DOI: 10.1039/C7CP02442H

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