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

Daul, Claude A. ; Ciofini, Ilaria ; Weber, Valéry

In: International Journal of Quantum Chemistry, 2003, vol. 91, no. 3, p. 297-302

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...