电子供体和受体结合成供体-受体体系，可以将分子间电荷转移（CT）性质转变为分子内CT性质，这对于探索和拓展导电分子的应用潜力具有重要意义。这项工作创造性地将四氰基醌二甲烷（TCNQ，受体）和四硫富瓦烯（TTF，供体）交替结合到大环分子中，形成TCNQ-TTF的环聚合物（命名为C[ n ]QF，n  = 4-7）。C[ n ]QF 的结构通过在 M062X/6-311 g(d) 水平上使用密度泛函理论 (DFT) 进行了优化。DFT计算结果表明，C[ n]QFs 具有优异的分子内 CT 能力和多氧化还原活性。它们的吸收光谱在可见光范围内，从而具有良好的光响应特性。C[ n ]QF的双壁组装和主客体包含性能表明它们作为超分子系统构建块的卓越能力。基于DFT计算，C[ n ]QF有望在有机光电、电化学传感和超分子材料等方面具有潜在应用。

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The combination of the electron donor and acceptor into a donor–acceptor system can transform the intermolecular charge transfer (CT) property into the intramolecular CT property, which is of great significance when exploring and expanding the application potential of conductive molecules. This work creatively incorporates tetracyanoquinodimethane (TCNQ, acceptor) and tetrathiafulvalene (TTF, donor) alternately into macrocyclic molecule, resulting in cyclopolymer of TCNQ-TTF (named C[n]QF, n = 4 − 7). The structures of C[n]QF are optimized by using density functional theory (DFT) at the M062X/6-311 g(d) level. DFT calculation results show that C[n]QFs have excellent intramolecular CT capability and multi-redox activity. Their absorption spectra are in the visible light range leading to good light responding properties. The double-walled assembly and host–guest inclusion performance of C[n]QF indicate their remarkable ability as building blocks for supramolecular systems. Based on DFT calculations, C[n]QF are expected to have potential applications in organic photoelectric, electrochemical sensing, and supramolecular materials.