Daul, Claude Ciofini, Ilaria Weber, Valéry 2002-12-18 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. application/pdf https://folia.unifr.ch/global/documents/299777 https://folia.unifr.ch/documents/299777/files/1_daul_inp.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.10444 info:eu-repo/semantics/openAccess License undefined International Journal of Quantum Chemistry. - 2003, vol. 91, no. 3, p. 297-302 helicene nonlinear optics polarizability semiempirical methods ab initio methods info:eu-repo/classification/udc/54 Investigation of NLO properties of substituted (M)-tetrathia-[7]-helicenes by semiempirical and DFT methods http://purl.org/coar/resource_type/c_6501