Abstract
We investigate the third-order nonlinear optical property for 1,6,6a-trithiapentalene (TTP) by using density functional method. A unique spatial contribution of π-electrons to the second hyperpolarizability (γ) is elucidated. Based on our classification rule of γ, the features of γ for other π-conjugated systems involving sulfur (S) atoms are also discussed from the viewpoint of the possibility of combining conductivity and third-order nonlinear optics.
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