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The geometrical and electronic structures, and one- and two-photon absorption properties of macrocyclic thiophenes possessing push-pull groups were investigated. It shows that λ (1)max s appear red-shift for the designed macrocycles with strong donor/acceptor (D/A) substituents, and the red-shifts enlarge as increasing the number of D/A pair. As a result, their two-photon absorption cross-section...
The geometrical structure, electronic structure, one-photon and two-photon absorption properties of a series of macrocyclic thiophene derivatives C[3T_DA] n (n = 2–5) have been studied using density functional theory (DFT) and Zerner’s intermediate neglect of differential overlap (ZINDO) methods theoretically. The results showed that the range of λ (1)max s is 390–470 nm and λ...
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