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    Effect of bulky substituents on thiopyrylium polymethine aggregation in the solid state: A theoretical evaluation of the implications for all-optical switching applications

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    Type
    Article
    Authors
    Gieseking, Rebecca L.
    Mukhopadhyay, Sukrit
    Risko, Chad
    Marder, Seth R. cc
    Bredas, Jean-Luc cc
    KAUST Department
    KAUST Solar Center (KSC)
    Laboratory for Computational and Theoretical Chemistry of Advanced Materials
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014-11-06
    Online Publication Date
    2014-11-06
    Print Publication Date
    2014-11-25
    Permanent link to this record
    http://hdl.handle.net/10754/563869
    
    Metadata
    Show full item record
    Abstract
    Polymethine dyes in dilute solutions display many of the optical properties required for all-optical switching applications. However, in thin films, aggregation and polymethine-counterion interactions can substantially modify their properties and limit their utility. Here, we examine the impact of a series of bulky substituents on the solid-state molecular packing of thiopyrylium polymethines by using a theoretical approach combining molecular-dynamics simulations and quantum-chemical calculations. Importantly, it is found that the positions of the substituents near the center and/or ends of the dye determine the extent to which aggregation is reduced; in particular, substituents near the polymethine center primarily modify the type of aggregation that is observed, while substituents near the polymethine ends reduce aggregation and aid in maintaining solution-like properties in the solid state. Our theoretical study elucidates relationships between molecular structure and bulk optical properties and provides design guidelines for all-optical switching materials.
    Citation
    Gieseking, R. L., Mukhopadhyay, S., Risko, C., Marder, S. R., & Brédas, J.-L. (2014). Effect of Bulky Substituents on Thiopyrylium Polymethine Aggregation in the Solid State: A Theoretical Evaluation of the Implications for All-Optical Switching Applications. Chemistry of Materials, 26(22), 6439–6447. doi:10.1021/cm5028755
    Sponsors
    This work was supported by the AFOSR MURI program (FA9550-10-1-0558) within the Center for Organic Materials for All-Optical Switching (COMAS). We gratefully acknowledge stimulating discussions with Drs. S. Barlow, J.M. Hales, and J.W. Perry.
    Publisher
    American Chemical Society (ACS)
    Journal
    Chemistry of Materials
    DOI
    10.1021/cm5028755
    ae974a485f413a2113503eed53cd6c53
    10.1021/cm5028755
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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