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Synthesis, Characterization, Photo physical and DFT Studies of Bicoumarin and 3-(3-benzofuranyl)coumarin Derivatives
Chemical Data Collections Pub Date : 2020-12-01 , DOI: 10.1016/j.cdc.2020.100537
Umesh Hunagund , Farzanabi Shaikh , Lokesh A. Shastri , Gurubasavaraj H. Malimath , Lohit Naikh , Vinay S Sunagar

Abstract A series of novel bicoumarin and 3-(3-benzofuranyl) coumarin derivatives were synthesized by the reaction of salicylaldehyde and substituted coumarin 4-acetic acid/benzofuran-3-acetic acid using cyanuric chloride. The scaffolds were characterized by spectral analysis. The significant photophysical fundamentals for organic electronic applications such as thermal stability, strong and broad optical absorption were investigated for the synthesized compounds. Optical properties are studied in detail by UV-Vis absorption and fluorescence spectroscopy. Optical band gaps of the bicoumarin and 3-(3-benzofuranyl)coumarin derivatives were found to be 2.80–3.87 eV as calculated from their onset absorption edge. The bicoumarin and 3-(3-benzofuranyl)coumarin derivatives exhibit high thermal stability up to 239–367 °C. Density functional theory computation was performed to understand intramolecular charge transfer property. Photophysical studies designate that, the synthesized materials are potential candidates and play an important role in organic electronic applications.

中文翻译:

双香豆素和 3-(3-苯并呋喃基)香豆素衍生物的合成、表征、光物理和 DFT 研究

摘要 通过水杨醛与取代香豆素4-乙酸/苯并呋喃-3-乙酸在氰尿酰氯作用下反应合成了一系列新型双香豆素和3-(3-苯并呋喃基)香豆素衍生物。通过光谱分析表征支架。研究了合成化合物的有机电子应用的重要光物理基础,如热稳定性、强而宽的光吸收。通过紫外-可见吸收和荧光光谱详细研究了光学特性。发现双香豆素和 3-(3-苯并呋喃基) 香豆素衍生物的光学带隙从它们的起始吸收边缘计算为 2.80-3.87 eV。双香豆素和 3-(3-苯并呋喃基)香豆素衍生物在高达 239–367 °C 的温度下表现出很高的热稳定性。进行密度泛函理论计算以了解分子内电荷转移特性。光物理研究表明,合成材料是潜在的候选材料,在有机电子应用中发挥着重要作用。
更新日期:2020-12-01
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