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首页> 外文期刊>Chemistry: A European journal >Donor-substituted cyanoethynylethenes: pi-Conjugation and band-gap tuning in strong charge-transfer chromophores
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Donor-substituted cyanoethynylethenes: pi-Conjugation and band-gap tuning in strong charge-transfer chromophores

机译：供体取代的氰基甲状腺素：在强电荷转移生色团中的π-共轭和带隙调谐

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摘要

An extensive series of silyl-protected cyanoethynylethenes (CEEs) and N,N-dimethylanilino donor-substituted CEEs have been synthesized. More extended chromophores were constructed by selective silyl deprotection and subsequent oxidative acetylenic coupling. The strong electron-accepting nature of the CEEs was revealed by a combination of C-13 NMR spectroscopic and electrochemistry measurements. Donor-substituted CEEs display strong intramolecular charge-transfer (CT) character, resulting in intense, bathochromically shifted CT bands in the UV/Vis spectrum. Their structural diversity establishes them as suitable models for the study of pi-conjugation and band gap tuning in strong charge-transfer chromophores. The extent of pi-conjugation in the donor-substituted CEEs was investigated by a combination of ground-state techniques, such as X-ray crystallography, electrochemistry, B3LYP calculations, and NMR spectroscopy. The comparison of these ground-state results with the features observed in the UV/Vis spectra reveals that-contrary to expectations-more extensive it-conjugation can lead to larger band gaps in molecules with strong donor and acceptor moieties.
机译：合成了一系列广泛的甲硅烷基保护的氰基乙炔（CEE）和N，N-二甲基苯胺基供体取代的CEE。通过选择性的甲硅烷基脱保护和随后的氧化炔键偶联，可以构建更多的发色团。 CEE的强电子接受性质通过C-13 NMR光谱和电化学测量相结合揭示。供体取代的CEE表现出很强的分子内电荷转移（CT）特性，导致在UV / Vis光谱中出现强烈的红移的CT带。它们的结构多样性使它们成为研究强电荷转移生色团的π共轭和带隙调谐的合适模型。通过结合基态技术（例如X射线晶体学，电化学，B3LYP计算和NMR光谱）研究了供体取代的CEE中pi共轭的程度。将这些基态结果与在UV / Vis光谱中观察到的特征进行比较后发现，与预期相反，它的更广泛的共轭可导致具有强供体和受体部分的分子带隙更大。

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