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Effects of conjugation in length and dimension on two-photon properties of fluorene-based chromophores

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Abstract

We report calculated two-photon (TPA) absorption spectra based upon results obtained from quadratic response time-dependent density functional theory for fluorene-based donor-π-acceptor molecules. Coulomb attenuated functionals with a long-range exchange contribution are applied to predict TPA excitation energies and cross-sections. Observed spectra are explained, and the effects of conjugation and multibranching on the TPA spectra are discussed.

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Authors and Affiliations

  1. Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright Patterson Air Force Base, OH, 45433, USA

    Kiet A. Nguyen, Paul N. Day & Ruth Pachter

  2. UES, Inc, Dayton, USA

    Kiet A. Nguyen

  3. Anteon Corporation, Fairfax, USA

    Paul N. Day

Authors
  1. Kiet A. Nguyen
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  2. Paul N. Day
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  3. Ruth Pachter
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Correspondence to Kiet A. Nguyen.

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Contribution of the Mark S. Gordon 65th Birthday Festschrift Issue.

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Nguyen, K.A., Day, P.N. & Pachter, R. Effects of conjugation in length and dimension on two-photon properties of fluorene-based chromophores. Theor Chem Account 120, 167–175 (2008). https://doi.org/10.1007/s00214-007-0293-7

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  • DOI: https://doi.org/10.1007/s00214-007-0293-7

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