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Rational Molecular Design towards NIR Absorption; Efficient Diketopyrrolopyrrole Derivatives for Organic Solar Cells and Photothermal Therapy
摘要： After the development of diketopyrrolopyrrole (DPP) in 1974, its derivatives have been widely explored for optoelectronic applications. In this review we discuss various donor/acceptor functionalized DPPs which are recently published and systematically compared their properties. The modification of donor functionalized DPP to tetracyanobutadiene (TCBD) bridged derivatives with improved acceptor strength, absorption towards near infra-red region have shown some exciting advancement in non-fullerene acceptors for organic solar cells and as therapeutic agents in photothermal therapy are also described. The optoelectronic properties in relation to structural changes such as change of end capping groups, donor–acceptor moieties, aromatic moiety in DPP core and number of DPP units in the molecular structure are discussed. We are expecting that the current review will provide guidelines for the exploration of new DPP based efficient materials for photovoltaic and biomedical applications.
关键词： diketopyrrolopyrrole,optoelectronic applications,photothermal therapy,organic solar cells,NIR absorption
更新于2025-09-11 14:15:04
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Distortion‐Controlled Red‐Shift of Organic Dye Molecules
摘要： We show quantum chemically how structural distortion of an aromatic dye molecule can be leveraged to rationally tune its optoelectronic properties. Using a quantitative Kohn-Sham MO approach in combination with Time-Dependent DFT (TD-DFT), we have investigated the influence of various structural and electronic tuning parameters on the HOMO–LUMO gap of a benzenoid model dye, amongst others: (i) out-of-plane bending of the aromatic core; (ii) bending of the bridge with respect to the core; (iii) the nature of the bridge itself; and (iv) π-π stacking. Our study reveals the coupling of multiple structural distortions as a function of bridge length and number of bridges in benzene to be chiefly responsible for a decreased HOMO–LUMO gap and consequently the red-shifting of the absorption wavelength associated with the lowest singlet excitation (ca. 560 nm) in our model cyclophane systems. These physical insights together with a rational approach for tuning the oscillator strength were leveraged for the proof-of-concept design of the intense near-infrared (NIR) absorbing cyclophane dye 18 at 785 nm. Our design may contribute to a new class of distortion-controlled NIR absorbing organic dye molecules.
关键词： Cyclophane,NIR Absorption,Structural Distortion,HOMO–LUMO gap,Time-Dependent DFT
更新于2025-09-11 14:15:04
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A Water-soluble, NIR-absorbing Quaterrylenediimide Chromophore for Photoacoustic Imaging and Efficient Photothermal Cancer Therapy
摘要： Precision phototheranostics, including photoacoustic imaging and photothermal therapy, requires stable photothermal agents. Developing photothermal agents with high stability and high photothermal conversion efficiency (PTCE) remains a considerable challenge in biomedical applications. Herein, we introduce a new photothermal agent based on water-soluble quaterrylenediimide (QDI) that can self-assemble into nanoparticles (QDI-NPs) in aqueous solution. Incorporation of polyethylene glycol (PEG) into the QDI core significantly enhances both physiological stability and biocompatibility of QDI-NPs. These highly photostable QDI-NPs exhibit exciting advantages including intense absorption in the near-infrared (NIR) and high PTCE of up to 64.7 ± 4%. This is higher than that of many other organic photothermal agents, such as graphene or commercial indocyanine green (ICG). Their small size of approximately 10 nm enables a sustained retention in deep tumor sites and at the same time proper clearance from the body. QDI-NPs allow high-resolution photoacoustic imaging and efficient 808 nm laser-triggered photothermal therapy of cancer in vivo. The current study opens a promising way for precision phototheranostics.
关键词： quaterrylenediimide,photoacoustic imaging,NIR-absorption,pharmacokinetics,photothermal conversion efficiency
更新于2025-09-09 09:28:46
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A Water-soluble, NIR-absorbing Quaterrylenediimide Chromophore for Photoacoustic Imaging and Efficient Photothermal Cancer Therapy
摘要： Precision phototheranostics, including photoacoustic imaging and photothermal therapy, requires stable photothermal agents. Developing photothermal agents with high stability and high photothermal conversion efficiency (PTCE) remains a considerable challenge in biomedical applications. Herein, we introduce a new photothermal agent based on water-soluble quaterrylenediimide (QDI) that can self-assemble into nanoparticles (QDI-NPs) in aqueous solution. Incorporation of polyethylene glycol (PEG) into the QDI core significantly enhances both physiological stability and biocompatibility of QDI-NPs. These highly photostable QDI-NPs exhibit exciting advantages including intense absorption in the near-infrared (NIR) and high PTCE of up to 64.7 ± 4%. This is higher than that of many other organic photothermal agents, such as graphene or commercial indocyanine green (ICG). Their small size of approximately 10 nm enables a sustained retention in deep tumor sites and at the same time proper clearance from the body. QDI-NPs allow high-resolution photoacoustic imaging and efficient 808 nm laser-triggered photothermal therapy of cancer in vivo. The current study opens a promising way for precision phototheranostics.
关键词： quaterrylenediimide,photoacoustic imaging,NIR-absorption,pharmacokinetics,photothermal conversion efficiency
更新于2025-09-09 09:28:46
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Selective Formation of Helical Tetrapyrrin‐fused Porphyrins by Oxidation of beta‐to‐beta Linked meso‐Aminoporphyrin Dimers
摘要： Oxidation of b-to-b directly linked and sulfur-bridged meso-amino NiII-porphyrin dimers with PbO2 gave helical tetrapyrrin (biliverdin analogue)-fused NiII-porphyrins. These ring cleaving reactions differ markedly from the previously reported oxidation of a b-b linked NiII-porphyrin dimer carrying one amino-group that gave an azepine-fused porphyrin dimer. The tetrapyrrin-fused NiII-porphyrins display intense NIR absorption bands reaching at 1200–1400 nm and reversible redox processes because of the highly p-conjugated networks and rigid structures. These tetrapyrrin-fused NiII-porphyrins were separated to stable enantiomers, which showed clear Cotton effects in their CD spectra with De of 102 order.
关键词： NIR absorption,aminyl radical,helical structure,p-extended porphyrin,circular dichroism
更新于2025-09-04 15:30:14