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    Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment

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    Available after 2018-04-11 (10.41Mb)
    Issue Date
    2017-04-11
    Author
    Wergifosse, Marc de
    Houk, Amanda L.
    Krylov, Anna I.
    Elles, Christopher G.
    Publisher
    AIP Publishing
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    Two-photon absorption (2PA) spectroscopy provides complementary, and sometimes more detailed, information about the electronic structure of a molecule relative to one-photon absorption (1PA) spectroscopy. However, our understanding of the 2PA processes is rather limited due to technical difficulties in measuring experimental 2PA spectra and theoretical challenges in computing higher-order molecular properties. This paper examines the 2PA spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene by a combined experimental and theoretical approach. The broadband 2PA spectra of all three compounds are measured under identical conditions in order to facilitate a direct comparison of the absolute 2PA cross sections in the range 3.5-6.0 eV. For comparison, the theoretical 2PA cross sections are computed using the equation-of-motion coupled-cluster method with single and double substitutions. Simulated 2PA spectra based on the calculations reproduce the main features of the experimental spectra in solution, although the quantitative comparison is complicated by a number of uncertainties, including limitations of the theoretical model, vibronic structure, broadening of the experimental spectra, and solvent effects. The systematic comparison of experimental and theoretical spectra for this series of structurally similar compounds provides valuable insight into the nature of 2PA transitions in conjugated molecules. Notably, the orbital character and symmetry-based selection rules provide a foundation for interpreting the features of the experimental 2PA spectra in unprecedented detail.
    Description
    The following article appeared in The Journal of Chemical Physics 146, 144305 (2017); doi: 10.1063/1.4979651 and may be found at http://dx.doi.org/10.1063/1.4979651
    URI
    http://hdl.handle.net/1808/23887
    DOI
    https://doi.org/10.1063/1.4979651
    Collections
    • Chemistry Scholarly Works [553]
    Citation
    Marc de Wergifosse, Christopher G. Elles, Anna I. Krylov. (2017) Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene. The Journal of Chemical Physics 146:17, 174102.

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    KU Libraries
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    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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