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Synthesis, photophysical, electrochemical and DFT studies of two novel triazine-based perylene dye molecules
Journal of Photochemistry and Photobiology A: Chemistry ( IF 4.3 ) Pub Date : 2021-09-02 , DOI: 10.1016/j.jphotochem.2021.113525
Meltem Dinleyici 1 , Basma Al-Khateeb 1 , Arwa Abourajab 1 , Duygu Uzun 1 , Sermet Koyuncu 2 , Huriye Icil 1
Affiliation  

One new 2,4-diamino-6-phenyl-1,3,5-triazine containing perylene diimide and oligomer were designed, synthesized, and characterized. The absorption, electrochemical, spectroelectrochemical, morphological characteristics have been investigated. Density functional theory (DFT) computational studies confirmed the compounds' structural and electrochemical features. The weight-average molecular mass (Mw) of 3500 g/mol was obtained for the helical oligomer 4 from the gel permeation chromatography (GPC) measurements, indicating the heptamer structure formation. The HOMO and LUMO energy levels of compounds 3 and 4 were −5.83/−3.93 and −6.10/−4.01 eV, respectively. The photovoltaic parameters Voc, Isc, FF and ηcell of diimide 3 based DSSC are 0.316 V, 0.432 mA/cm2, 0.08 and 0.011% respectively. Those parameters for the oligomer dye 4 are 0.318 V, 0.455 mA/cm2, 0.15 and 0.0211%, respectively.



中文翻译:

两种新型三嗪基苝染料分子的合成、光物理、电化学和 DFT 研究

设计、合成并表征了一种新的含有苝二酰亚胺和低聚物的 2,4-diamino-6-phenyl-1,3,5-triazine。已经研究了吸收、电化学、光谱电化学、形态特征。密度泛函理论 (DFT) 计算研究证实了化合物的结构和电化学特征。从凝胶渗透色谱 (GPC) 测量中获得螺旋低聚物 4的重均分子量 ( M w ) 为 3500 g/mol,表明形成了七聚体结构。化合物3和4的HOMO和LUMO能级分别为-5.83/-3.93和-6.10/-4.01 eV。光伏参数 V oc , I sc , FF 和 η cell基于二酰亚胺 3 的 DSSC 分别为 0.316 V、0.432 mA/cm 2、0.08 和 0.011%。低聚物染料 4 的那些参数分别为 0.318 V、0.455 mA/cm 2、0.15 和 0.0211%。

更新日期:2021-09-17
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