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- W3122686822 abstract "The study of the properties of nonlinear optics (ONL) has been highlighted as a line of research of great importance for the nanotechnology, and the magnitude of the first hyperpolarizability (ꞵ) is strongly related to properties of interest for this area. Molecular modeling has shown a useful tool to assist in the design of materials with ONL applications. Thus, we have calculated using computational chemistry methods (DFT - through the functionals B3LYP and CAM-B3LYP - and MP2) electrical properties, such as the first hyperpolarisability (ꞵ), as well as evaluating the inclusion of the solvent effect, in an attempt to determine a suitable methodology for reproducing the values obtained experimentally, which may assist in the design of new compounds with improved properties. The set of molecules evaluated comprised small aromatic compounds that contain acceptor groups (of the cyanovinyl type) and electron donors, which were previously investigated experimentally in solution (DMSO solvent) by Singer et al. (K. D. Singer, J. E. Sohn, L. A. King, H. M. Gordon, H. E. Katz, C. W. Dirk, J. Opt. Soc. Am. B 6, 1339, 1989). The DFT functional CAM-B3LYP performed well in relation to the method with the highest computational demand MP2. The inclusion of the solvent effect (SMD method) was important to obtain results comparable to the experimental results." @default.
- W3122686822 created "2021-02-01" @default.
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- W3122686822 date "2020-11-23" @default.
- W3122686822 modified "2023-10-16" @default.
- W3122686822 title "ESTUDO DO EFEITO SOLVENTE NAS PROPRIEDADES ÓPTICAS NÃO LINEARES DE DERIVADOS POLIÊNICOS" @default.
- W3122686822 doi "https://doi.org/10.21826/viiiseedmol2020133" @default.
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