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首页> 外文期刊>RSC Advances >Study on the photophysical and electrochemical property and molecular simulation of broadly absorbing and emitting perylene diimide derivatives with large D-pi-A structure
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Study on the photophysical and electrochemical property and molecular simulation of broadly absorbing and emitting perylene diimide derivatives with large D-pi-A structure

机译：具有大的D-pi-A结构的宽吸收和发射per二酰亚胺衍生物的光物理和电化学性质及分子模拟的研究

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摘要

To obtain broadly absorbing perylene derivatives with the synchronous impact of the intrinsic pi-pi* transition of a large conjugated system and intramolecular charge transfer (ICT), we report here the facile synthesis and physical characterization of new N, N'-(di-n-octyl)-3,4,9,10-perylenetetracarboxylic acid diimides (PDI) bearing benzyl-substituted quinoline-4(1H)-ylidene-methyl units as effective donors on the 1,7-positions (C1) and 1-position (C2). Compared to unsubstituted PDI, C1 and C2 both show a pronounced bathochromic shift to the near-infrared region, a high molar extinction coefficient, concentration-dependent pi-pi-stacking-induced fluorescence and a low LUMO energy level. The investigation of spectroscopic properties and molecular simulation reveal an effective ICT character in compounds C1 and C2. All the properties and analysis indicate that the derivatives are efficient at solar harvesting and are potential candidate materials for use in photovoltaic devices and photocatalysts.
机译：为了获得具有广泛共轭体系的固有pi-pi *跃迁和分子内电荷转移（ICT）的同步影响的广泛吸收的per衍生物，我们在此报告了新的N，N'-（di-在1,7-位（C1）和1-上带有苄基取代的喹啉-4（1H）-亚甲基-甲基单元的正辛基）-3,4,9,10-per四甲酸二酰亚胺（PDI）位置（C2）。与未取代的PDI相比，C1和C2均显示出向近红外区的明显的红移，摩尔消光系数高，浓度依赖的pi-pi堆积诱导的荧光和低的LUMO能级。对光谱性质和分子模拟的研究表明，化合物C1和C2具有有效的ICT特性。所有性质和分析表明，该衍生物在太阳能收获方面是有效的，并且是用于光伏器件和光催化剂的潜在候选材料。

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