Electronic Properties of a New Two-Photon Absorbing Fluorene Derivative: The Role of Hartree-Fock Exchange in the Density Functional Theory Design of Improved Nonlinear Chromophores

    Authors

    I. A. Mikhailov; M. V. Bondar; K. D. Belfield;A. E. Masunov

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. C

    Keywords

    CONSISTENT BASIS-SETS; NONCOVALENT INTERACTIONS; THERMOCHEMICAL; KINETICS; DATA-STORAGE; ONE-PHOTON; FLUORESCENCE; ABSORPTION; PHOTOSENSITIZERS; GENERATION; MICROSCOPY; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary

    Abstract

    One- and two-photon absorption (2PA) properties of a new fluorene derivative with diphenylamino and 2-(2'-hydroxyphenyl)benzothiazole substituents were investigated theoretically using the density functional theory approach with different types of functionals and experimentally by two-photon induced fluorescence methodology. The effect of the exchange-correlation functional choice oil the description of 2PA properties of fluorenes was analyzed. The best agreement of the experimental and theoretical 2PA spectra was obtained with a custom modification of the hybrid M05 functional that included 35% of Hartree-Fock exchange. This functional is recommended for reliable prediction of nonlinear optical properties of conjugated molecules. A chemical modification of the studied compound is suggested to increase the 2PA cross section.

    Journal Title

    Journal of Physical Chemistry C

    Volume

    113

    Issue/Number

    48

    Publication Date

    1-1-2009

    Document Type

    Article

    Language

    English

    First Page

    20719

    Last Page

    20724

    WOS Identifier

    WOS:000272038600029

    ISSN

    1932-7447

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