Theoretical Study of Photochromic Compounds. 1. Bond Length Alternation and Absorption Spectra for the Open and Closed Forms of 29 Diarylethene Derivatives

    Authors

    P. D. Patel;A. E. Masunov

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. A

    Keywords

    SINGLE-CRYSTALLINE PHASE; DONOR-ACCEPTOR POLYENES; REVERSIBLE; PHOTOCYCLIZATION; DENSITY FUNCTIONALS; OPTICAL-PROPERTIES; DITHIENYLETHENE DERIVATIVES; THERMOCHEMICAL KINETICS; MOLECULAR; SWITCHES; SYSTEMS; DFT; Chemistry, Physical; Physics, Atomic, Molecular & Chemical

    Abstract

    We apply several exchange-correlation functionals in combination with time-dependent density functional theory to predict the maximum wavelengths in the absorption spectra for 29 diarylethene derivatives in both open and closed isomeric forms. Solvent effects and accurate molecular geometries are found to be important to obtain good agreement with experimental absorption wavelengths. In order to evaluate the quality of geometry optimization, we compare predicted bond length alternation parameters with experimental ones. We find the TD-M05/6-31G*/PCMJ/M05-2x/6-31G*/PCM theory level to give the best predictions for the structural and spectral parameters of the diarylethene derivatives. Applications of the photochromic diarylethene compounds as materials for optical switching and data storage based on their photocyclization properties are also discussed.

    Journal Title

    Journal of Physical Chemistry A

    Volume

    113

    Issue/Number

    29

    Publication Date

    1-1-2009

    Document Type

    Article

    Language

    English

    First Page

    8409

    Last Page

    8414

    WOS Identifier

    WOS:000268139400034

    ISSN

    1089-5639

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