Accelerated discovery of boron-dipyrromethene sensitizer for solar cells by integrating data mining and first principle

Boron-dipyrromethene(BODIPY)is one promising class of sensitizers for dye-sensitized solar cells(DSSCs)due to unique merits of high absorption coefficient and versatile structural modification capability.However,such derivatives usually suffer from limited power conversion efficiencies(PCEs)because of narrow light absorption band and low electron injection.To aid the discovery of BODIPY sensitizers,we employ an inverse design method to design efficient sensitizers by integrating data mining and firstprinciple techniques.We establish robust data-mining models using genetic algorithm and multiple linear regression,where the features are filtered from 5515 descriptors and their meanings are explicitly explored for next inverse designs.Based on the features’understanding,we design candidates NH1-6 and predict their PCEs,demonstrating remarkable enhancements(58%maximum)compared to previous works.Furthermore,their optoelectronic properties including maximum absorption wavelengths,oscillator strengths,bandgaps,transferred charges,charge transferred distances,TiO_(2) conduction band shifts,short-circuit currents and electron injection efficiencies simulated via first-principle calculations indicate significant increasements(93 nm,122.41%,23.70%,36.36%,471.17%,63.64%,28.55%,107.86%maximum),which testifies the corresponding highly predicted PCEs and may overcome BODIPY dyes’shortcomings.The as-designed BODIPY sensitizers can be promising candidates for DSSCs,and such method could help accelerate the discovery of other energy materials.

Luminescent BODIPY-based Porous Organic Polymer for CO_2 Adsorption

Luminescent porous materials have shown various applications such as electronic devices, gas adsorption, energy materials and photocatalysis. Consequently, we designed and prepared a new type borondipyrromethene(BODIPY) based porous organic polymer(POP) by using Sonogashira coupling reaction. This POP-1 exhibits high thermal stability with moderate surface area. In addition, POP-1 is highly emissive in a solid state. Due to enrichment of different kinds of heteroatoms in the skeleton of the porous polymer, POP-1 selectively captures carbon dioxide(CO_2) with relative high adsorption selectivity of CO_2/N_2.

A green light-enhanced cytosolic protein delivery platform based on BODIPY-protein interactions

Development of cytosolic protein delivery platforms brings new possibilities for various incurable diseases.Strategies based on polymer/protein self-assembly have shown their potential in protein delivery.However,versatile photocontrolled platforms based on self-assembly for protein delivery are seldom reported.Herein,we report a boron-dipyrromethene(BODIPY)-modified polyamidoamine(PAMAM)with excellent photo-controllability and efficiency for the cytosolic delivery of various proteins.High serum stability was achieved by coating hyaluronic acid and human serum albumin on the surface of BODIPY-modified PAMAM/protein nanoparticles.The nanoparticles under green light irradiation allowed efficient intracellular delivery of multiple cargo proteins with different charges and molecular weights and promoted endosome escape.The study provides valuable guidance for the development of BODIPY derivative-based protein delivery systems and advances the research in intracellular protein delivery.

Water-soluble BODIPY and aza-BODIPY dyes： synthetic progress and applications

In recent years, boron-dipyrromethene （BOD- IPY） and boron-azadipyrromethene （aza-BODIPY） dyes have attracted considerable multidisciplinary attention due to their diverse applications. By introducing various hydrophilic groups, such as quaternary ammonium, sulfonate or oligo-ethyleneglycol moieties into the BOD- IPY core, the solubilities of these dyes in aqueous solution can be greatly improved while maintaining their high fluorescence quantum yields. Accordingly, applying these fluorescent dyes in aqueous systems to areas such as chemosensors, biomacromolecule labeling, bio-imaging and photodynamic therapy has been achieved. In this article, the recent progress on the synthesis, optical properties and application dyes and aza-BODIPY dyes of water-soluble BODIPY is reviewed.

Ratiometric Fluorescent Probe Based on Novel Red-emission BODIPY for Determination of Bovine Serum Albumin

A novel red-emission boron-dipyrromethene（BODIPY） dye with a pyrrole ring was synthesized simply via one-pot reaction. The spectral properties of it were investigated under the conditions of different solvents. The results show that the as-prepared BODIPY dye is extremely sensitive to solvent polarity, and the fluorescent emission enhances with the decrease of solvent polarity. In aqueous buffer, the addition of bovine serum albumin leads to a ratiometric change in absorption spectra with an association constant of 1.16×10^6 L/mol. Meanwhile, the fluorescence emission increases greatly at 622 nm but changes slightly at 575 nm. The response time is very short（less than 3 min）, and the changes of color can be noticed by naked eyes. Bovine serum albumin can be detected by this ratiometric fluorescence probe, but other proteins or enzymes cannot be detected by this method, which indicates that this novel dye has high selectivity towards bovine serum albumin. The reason is that bovine serum albumin has suitable hydro- phobic cavities for binding with the dye. In addition, the dye molecule can penetrate cell membrane easily and make a fast fluorescent stain, which makes it a potential probe for living-cell fluorescence imaging.