22439-61-8, Name is 2-Bromodibenzo[b,d]thiophene, molecular formula is C12H7BrS, molweight is 263.15(g/mol). In this document, Heteroaromatic rings as linkers for quercetin-based dye-sensitized solar cell applications: a TDDFT investigation. Application of 22439-61-8.
The electronic properties of quercetin (Q)-pi-cyanoacrylic acid (CNA) dye molecules using heteroaromatic rings, namely cyclopentadiene (F1), furan (F2), pyrrole (F3), thiophene (F4), oxazole (F5), imidazole (F6), thiazole (F7), isoindene (FF1), benzofuran (FF2), indole (FF3), benzothiophene (FF4), benzoxazole (FF5), benzimidazole (FF6), and benzothiazole (FF7), as pi-linkers are studied for the first time using Time-Dependent Density Functional Theory (TDDFT) with dimethyl sulfoxide (DMSO) as solvent to predict their excitation energy, absorption wavelength, oscillator strength, light harvesting efficiency, and exciton binding energy. The charge transfer and charge regeneration in the ground and excited states of the dyes are established. The photon to electron energy transfer from the dye (quercetin) to the semiconductor (TiO2) surface is analyzed based on intramolecular charge transfer. The results of the electron transfer studies on these newly designed dyes could be used to enhance the performance of resulting dye-sensitized solar cells.
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Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem