Three-dimensional nonlinear optical chromophores based on metal-to-ligand charge-transfer from ruthenium(II) or iron(II) centers

Benjamin J. Coe, James A. Harris, Bruce S. Brunschwig, Inge Asselberghs, Koen Clays, Javier Garín, Jesús Orduna

    Research output: Contribution to journalArticlepeer-review

    Abstract

    In this article, we describe a series of new complex salts in which electron-rich transition-metal centers are coordinated to three electron-accepting N-methyl/aryl-2,2′:4,4″:4′,4‴- quaterpyridinium ligands. These complexes contain either RuII or FeII ions and have been characterized by using various techniques, including electronic absorption spectroscopy and cyclic voltammetry. Molecular quadratic nonlinear optical (NLO) responses β have been determined by using hyper-Rayleigh scattering at 800 nm and also via Stark (electroabsorption) spectroscopic studies on the intense, visible d → π* metal-to-ligand charge-transfer bands. The latter experiments reveal that these putatively octupolar D3 chromophores exhibit two substantial components of the β tensor which are associated with transitions to dipolar excited states. Computations involving time-dependent density-functional theory and the finite field method serve to further illuminate the electronic structures and associated linear and NLO properties of the new chromophoric salts. © 2005 American Chemical Society.
    Original languageEnglish
    Pages (from-to)13399-13410
    Number of pages11
    JournalJournal of the American Chemical Society
    Volume127
    Issue number38
    DOIs
    Publication statusPublished - 28 Sept 2005

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