Faculté des sciences

Investigation of NLO properties of substituted (M)-tetrathia-[7]-helicenes by semiempirical and DFT methods

Daul, Claude ; Ciofini, Ilaria ; Weber, Valéry

In this article, we propose a theoretical study of static and dynamic polarizability α, first hyperpolarizability β, and second hyperpolarizability γ of substituted (M)-tetrathia-[7]-helicenes. Both a semiempirical approach, in the case of static and dynamic properties, and density functional theory, in the case of static electric properties, were used. The nonlinear optical (NLO) properties... More

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    Summary
    In this article, we propose a theoretical study of static and dynamic polarizability α, first hyperpolarizability β, and second hyperpolarizability γ of substituted (M)-tetrathia-[7]-helicenes. Both a semiempirical approach, in the case of static and dynamic properties, and density functional theory, in the case of static electric properties, were used. The nonlinear optical (NLO) properties of a set of 10 molecules were investigated to predict the couple of donor-acceptor substituents that could best enhance the optical properties of (M)-tetrathia-[7]-helicene.