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Theoretical Study on the Second Hyperpolarizailities of Oligomeric Systems Composed of Carbon and Silicon π-Structures
To explore the prospect of molecules involving silicon-silicon multiple bonds as nonlinear optical molecular systems, the relationship between the structure and the second hyperpolarizabilities γ of the oligomeric systems composed of carbon and silicon π-structures is investigated using the density functional theory method. It is found that these compounds indicate intramolecular charge transfer (ICT) from the silicon units to the carbon units together with nonzero diradical characters. The γdoi:10.3390/molecules21111540 pmid:27854296 fatcat:ikvlymguvbh7fl2iyqfdyn7lie