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Using thiophene (which has a moderate resonance energy) as a spacer rather than benzene permits better π-electron delocalization and leads to a large nonlinear optical response. Thus, the nonlinear optical coefficients of a series of macrocyclic thiophene derivatives (C[3T_DA]n with Cn symmetry) were studied, and their electronic structures, UV-Vis spectra and static second-order nonlinear optical...
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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