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Computational studies on linear, second and third-order nonlinear optical properties of novel styrylquinolinium dyes

Abstract : The electric dipole moments (μ), static dipole polarizabilities (α) and first hyperpolarizabilities (β) of styrylquinolinium dyes, D8 and D21, have been computed by density functional theory (DFT). The one-photon absorption (OPA) characterizations have been investigated using UV–vis spectroscopy and further interpreted using computational chemistry. The time-dependent Hartree–Fock (TDHF) method has been used to describe the dynamic dipole polarizabilities, dynamic second-order and also static and dynamic third-order nonlinear optical (NLO) properties. D8–D21 have rather high β and second hyperpolarizabilities (γ). The highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO–LUMO band gaps for D8–D21 have been evaluated by DFT.
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https://hal.univ-angers.fr/hal-02564442
Contributeur : Okina Université d'Angers <>
Soumis le : mardi 5 mai 2020 - 20:30:07
Dernière modification le : mardi 25 août 2020 - 11:58:02

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Asli Karakas, M. Karakaya, M. Taser, Y. Ceylan, A. Gozutok, et al.. Computational studies on linear, second and third-order nonlinear optical properties of novel styrylquinolinium dyes. Chemical Physics Letters, Elsevier, 2016, 648, pp.47-52. ⟨10.1016/j.cplett.2016.01.075⟩. ⟨hal-02564442⟩

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