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Photophysical, photovoltaic, and charge transport properties of fused core-modified expanded porphyrins containing two pyrroles, one dithienothiophene (DTT) unit, and 1-4 thiophenes (1-4) were inspected by using density functional theory (DFT) and time-dependent DFT. Compounds 1-3 have been investigated experimentally before, but 4 is a theoretical proposal whose photophysical features match those extrapolated from 1 to 3. They exhibit absorption in the range of 700-970 nm for their Q bands and 500-645 nm for their Soret bands. The rise of thiophene rings placed in front of the DTT unit in the expanded porphyrin ring causes a bathochromic shift of the longest absorption wavelength, leading to near-infrared absorptions, which represent 49% of the solar energy. All the systems show a thermodynamically favorable process for the electron injection from the dye to TiO2 and adsorption on a finite TiO2 model. The electron regeneration of the dye is only thermodynamically feasible for the smallest expanded porphyrins 1 and 2 when I-/I3- electrolyte is used. The charge transport study shows that for voltages lower than 0.4 V, junctions featuring pentaphyrin 1 and octaphyrin 4 are more conductive than those containing hexaphyrin 2 or heptaphyrin 3. The results showed that the four fused core-modified expanded porphyrins investigated are potential dyes for applications in dye-sensitized solar cells, mainly pentaphyrin 1 and hexaphyrin 2. Moreover, increasing the number of thiophene rings in the macrocycle proved fruitful in favoring absorption in the near-infrared region, which is highly desired for dye-sensitized solar cells.
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http://dx.doi.org/10.1063/5.0143835 | DOI Listing |
Inorg Chem
December 2024
Department of Chemistry, University of Manitoba, Winnipeg, Manitoba, R3T 2N2, Canada.
Trivalent actinide expanded porphyrin complexes have been of synthetic interest since the isolation of the series of trivalent lanthanide texaphyrin complexes in 1992, however, synthesis of these actinide-based complexes has not yet been achieved. In this work, a computational study with relativistic density functional theory was performed to determine how trivalent actinide ions (Ac through Lr) interact with Schiff base expanded porphyrin macrocycles in a methanol solvent as an alternate pathway to stabilization. A thorough analysis of structural parameters, electronic structure, stability of microsolvation environments, and relative binding energies provided insight into the most stable structures.
View Article and Find Full Text PDFACS Org Inorg Au
December 2024
Institute of Chemistry, Academia Sinica, Nankang, Taipei 115201, Taiwan.
J Am Chem Soc
November 2024
Joint School of National University of Singapore and Tianjin University, International Campus of Tianjin University, Binhai New City 350207, China.
Covalent organic frameworks (COFs) can be developed for molecular confinement and separation. However, their proximate π stacks limit the interlayer distance to be only 3-6 Å, which is too small for guests to enter. As a result, COFs block access to the - space and limit guest entry/exit strictly to only the pores along the direction.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
November 2024
Joint School of National University of Singapore and Tianjin University, International Campus of Tianjin University, Binhai NewCity, Fuzhou, 350207, China.
Covalent organic frameworks with unique π architectures and pores could be developed as photocatalysts for transformations. However, they usually form π-stacking layers, so that only surface layers function in photocatalysis. Here we report a strategy for developing vertically expanded frameworks to expose originally inaccessible active sites hidden in layers to catalysis.
View Article and Find Full Text PDFJ Colloid Interface Sci
February 2025
Key Laboratory of Interfacial Reaction & Sensing Analysis in Universities of Shandong, School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, Shandong, China; Department of Chemistry, Sungkyunkwan University, Suwon, 16419, Republic of Korea. Electronic address:
The properties of nanomaterials are heavily influenced by their size effects. Utilizing the self-assembly principle offers a promising avenue for crafting innovative nanomaterials, yet controlling this process at the microscopic level presents significant challenges, hindering effective regulation of nanomaterial morphology. Microfluidic technology, however, offers precise control over fluid velocities within microchannels, enabling micro-level manipulation.
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