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How Dimerization Through a Spiro Junction Modifies the Nonlinear Optical Properties of a Push-Pull Organic Dye: Insights from Theory and Hyper-Rayleigh Scattering

Abstract : The second-order nonlinear optical (NLO) properties of a push–pull monomer, as well as of its dimer composed of two monomeric units connected through a non-conjugated spiro junction, are investigated by means of hyper-Rayleigh scattering (HRS) and quantum chemical calculations. It is shown that dimerization to form a molecule with an orthogonal geometry enhances the first hyperpolarizability by circa 20 % and induces a decrease of the dipolar character of the HRS response. Theoretical calculations correlate well with experimental measurements and allow an in-depth rationalization of the impact of the spiro linkage on the NLO properties through a detailed analysis of the relevant electronic excited states.
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https://hal.univ-angers.fr/hal-02564478
Contributeur : Okina Université d'Angers <>
Soumis le : mardi 5 mai 2020 - 21:24:05
Dernière modification le : jeudi 10 septembre 2020 - 10:44:05

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Frédéric Castet, Timothée Lerychard, Kornelia Pielak, György Szalóki, Clément Dalinot, et al.. How Dimerization Through a Spiro Junction Modifies the Nonlinear Optical Properties of a Push-Pull Organic Dye: Insights from Theory and Hyper-Rayleigh Scattering. ChemPhotoChem, Wiley, 2017, 1 (3), pp.93-101. ⟨10.1002/cptc.201600039⟩. ⟨hal-02564478⟩

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