Predicting UV-Vis Spectra of Benzothio/Dithiophene Polymers for Photodetectors by Machine-Learning-Assisted Computational Studies DOI Open Access

Abrar U. Hassan,

Mamduh J. Aljaafreh

Coatings, Journal Year: 2025, Volume and Issue: 15(5), P. 558 - 558

Published: May 7, 2025

The current study represents a machine-learning (ML)-assisted reverse polymer engineering for the rational design of high-performance benzothiophene (BT) benzodithiophene (BDT) polymers photodetector applications. By integrating their 5617 units with various acceptor moieties, total 72,976 unique combinations are generated. optical properties these predicted high accuracy (R2 = 0.86) using Gradient-Boosting Regression (GBR) model. SHAP value-based feature importance analysis indicates that Chi0 is most influential factor in predicting absorption maxima (λmax) polymers, followed by LabuteASA, Chi0V, Chi1, SlogP_VSA12, and other molecular descriptors. robustness employed model further validated through K-Fold cross-validation, highest mean squared error (MSE) observed at 2.02 fold-2 subset. designed exhibit λmax within range 400–750 nm, demonstrating suitability Moreover, Transformer-Assisted Orientation (TAO) approach to optimize design, successfully achieving bandgaps as low 0.42 eV. This facilitates rapid optimization tailored electronic properties, effectively addressing limitations conventional trial-and-error methods. ML-assisted presents promising strategy expediting development photodetectors advanced optoelectronic devices.

Language: Английский

Visible light-responsive materials: the (photo)chemistry and applications of donor–acceptor Stenhouse adducts in polymer science DOI Creative Commons
Michèle Clerc, Sara Sandlass, Omar Rifaie‐Graham

et al.

Chemical Society Reviews, Journal Year: 2023, Volume and Issue: 52(23), P. 8245 - 8294

Published: Jan. 1, 2023

Donor-acceptor Stenhouse adduct (DASA) photoswitches have gained a lot of attention since their discovery in 2014. Their negative photochromism, visible light absorbance, synthetic tunability, and the large property changes between photoisomers make them attractive candidates over other commonly used for use materials with responsive or adaptive properties. The development such translation into advanced technologies continues to widely impact forefront research, DASAs thus attracted considerable interest field visible-light molecular switches dynamic materials. Despite this interest, there been challenges understanding complex behavior context both small molecule studies Moreover, incorporation polymers can be challenging due incompatibility conditions most common polymerization techniques. In review, therefore, we examine critically discuss recent developments DASA-containing polymers, aiming at providing better interplay properties constituents (matrix photoswitch). first part summarizes current DASA design switching second section discusses strategies materials, methods studying We also emerging applications polymeric ranging from light-responsive drug delivery systems, photothermal actuators, sensors photoswitchable surfaces. Last, summarize venture on steps required explore novel systems expand functional application opportunities polymers.

Language: Английский

Citations

55
Visible-Light-Activated Heteroaryl Azoswitches: Toward a More Colorful Future DOI
Tongtong Dang, Zhaoyang Zhang, Tao Li

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: 146(29), P. 19609 - 19620

Published: July 11, 2024

Azobenzenes (Ph-N═N-Ph) are known as the most widely studied molecular photoswitches, and recent rise of azoheteroarenes (Het-N═N-Ph or Het-N═N-Het) offers great opportunities to advance this already mature field. A common limitation is that azo-switches generally require harmful UV light for activation, which hinders their application across various fields. Despite efforts in developing visible-light azobenzenes over past few decades, potential heteroaryl azoswitches remains largely unexplored. This Perspective summarizes state-of-the-art advancements azoswitches, covering design strategies, structure-property relationship, applications. We highlight distinctive advantages research development switches. Furthermore, we discuss challenges emerging field propose solutions address crucial issues such spectral red-shift thermal half-life. Through paper, aim provide inspiration further exploration field, anticipation growing prosperity bright future azoheteroarene photoswitches.

Language: Английский

Citations

23
Visible-Light-Photomeltable Azobenzenes as Solar Thermal Fuels DOI Creative Commons
Dennis Kwaria, Keegan McGehee, Suyi Liu

et al.

ACS Applied Optical Materials, Journal Year: 2023, Volume and Issue: 1(2), P. 633 - 639

Published: Feb. 13, 2023

Photomelting of azobenzene is a phenomenon that typically achieved by UV-light irradiation. However, many applications based on photomelting, including the solar thermal fuel (STF) application, require responsiveness to visible light. Therefore, in this study, we designed and synthesized several derivatives melt under visible-light irradiation explored their potential application as STFs. By combining molecular design elements endow with visible-light-responsiveness (ortho-halogen) photomeltability (para-alkoxy), successfully four compounds exhibit photomelting properties. These also long cis-isomer lifetime, which makes them good candidates for STFs future.

Language: Английский

Citations

24
Recent progress in photoinduced transitions between the solid, glass, and liquid states based on molecular photoswitches DOI Creative Commons
Keiichi Imato,

Naoki Kaneda,

Yousuke Ooyama

et al.

Polymer Journal, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 16, 2024

Abstract Photoinduced transitions between the solid, glass, and liquid states based on molecular photoswitches promise a wide variety of applications. Photoswitchable adhesives are representative examples expected to contribute material recycling for sustainable future in era composite materials due strong bonding on-demand photo-induced debonding with minimal damage adherends. Only few known undergo these transitions, but recent progress, mainly azobenzene, has been remarkable. Here, we review photoinduced small molecules polymers over approximately decade systematically discuss designs, mechanisms, applications, merits demerits, challenges each photoswitch whole field. We hope this provides useful information, inspiration, ideas development field expansion its

Language: Английский

Citations

12
Interlocking viologen-based lanthanide complexes for multifunctionality: Photochromism, electrochromism, photoluminescence, photomagnetism, and inkless printing and UV shielding applications DOI

Jia-Li Zhao,

Fuhai Chen,

Zheng Ruan

et al.

Dyes and Pigments, Journal Year: 2024, Volume and Issue: 225, P. 112100 - 112100

Published: March 15, 2024

Language: Английский

Citations

9
Structural Characterization of Photoluminescent, Light-Driven Fluorescence and Phosphorescence Decay Properties of New Azobenzene Dyes Containing Alkoxy Side Chain and their DFT Studies DOI
Vishnumurthy R. Hegde,

Raveendra Bhat,

Vandna Sharma

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142092 - 142092

Published: March 1, 2025

Language: Английский

Citations

1
Photoswitchable Endocytosis of Biomolecular Condensates in Giant Vesicles DOI
Agustín Mangiarotti, Mina Aleksanyan, Macarena Siri

et al.

Advanced Science, Journal Year: 2024, Volume and Issue: 11(23)

Published: April 6, 2024

Abstract Interactions between membranes and biomolecular condensates can give rise to complex phenomena such as wetting transitions, mutual remodeling, endocytosis. In this study, light‐triggered manipulation of condensate engulfment is demonstrated using giant vesicles containing photoswitchable lipids. UV irradiation increases the membrane area, which be stored in nanotubes. When contact with a droplet, light triggers rapid endocytosis, reverted by blue light. The affinity protein‐rich reversibility processes quantified from confocal microscopy images. degree photo‐induced engulfment, whether partial or complete, depends on vesicle excess area relative sizes condensates. Theoretical estimates suggest that utilizing light‐induced increase vesicle‐condensate adhesion interface energetically more favorable than energy gain folding into invaginations tubes. overall findings demonstrate membrane‐condensate interactions easily quickly modulated via light, providing versatile system for building platforms control cellular events design intelligent drug delivery systems cell repair.

Language: Английский

Citations

8
A visible light-activated azo-fluorescent switch for imaging-guided and light-controlled release of antimycotics DOI Creative Commons

Yurou Huang,

Xiaoyan Zeng,

Xiaoxie Ma

et al.

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: Oct. 7, 2024

Azo switches are widely employed as essential components in light-responsive systems. Here, we develop an azo-fluorescent switch that is visible and its processes can be monitored using fluorescence imaging. Visible light irradiation promotes isomerization, accompanied by changes enable the process to through Furthermore, document nanocavity size of liposome encapsulated nanoparticles containing azo isomerization show this change enables construction a nanoplatform for optically controlled release antimycotics. Also, natural activation loaded with antimycotic agent causes death Rhizoctonia solani. The results these double holding period comparison small molecule strategy used design imaging-guided light-controlled nano-antimycotic system applicable protocols delivery wide variety drugs.

Language: Английский

Citations

7
Thermally Stable Photomechanical Molecular Hinge: Sterically Hindered Stiff-Stilbene Photoswitch Mechanically Isomerizes DOI Creative Commons
Keiichi Imato, Akira Ishii,

Naoki Kaneda

et al.

JACS Au, Journal Year: 2023, Volume and Issue: 3(9), P. 2458 - 2466

Published: Aug. 21, 2023

Molecular photoswitches are extensively used as molecular machines because of the small structures, simple motions, and advantages light including high spatiotemporal resolution. Applications depend on mechanical responses, in other words, whether they can generate motions against forces actuators or be activated controlled by mechanophores. Sterically hindered stiff stilbene (HSS) is a promising photoswitch offering large hinge-like E/Z isomerization, thermal stability Z isomer, which relatively unstable compared to E with half-life ca. 1000 years at room temperature, near-quantitative two-way photoisomerization. However, its response entirely unexplored. Here, we elucidate mechanochemical reactivity HSS incorporating one isomer into center polymer chains, ultrasonicating solutions, stretching films apply elongational embedded HSS. The present study demonstrated that mechanically isomerizes only direction reversibly combination UV light, i.e., works photomechanical hinge. photomechanically inducible but thermally irreversible render unique promise unconventional applications differently from existing photoswitches, mechanophores, hinges.

Language: Английский

Citations

14
Visible‐Light‐Responsive Photoreversible Multi‐Color Switching for Rewritable Light‐Printing and Information Display DOI
Yun Zhang, Yao Dou, Zuyang Ye

et al.

Small, Journal Year: 2023, Volume and Issue: 20(23)

Published: Dec. 27, 2023

Abstract Photoreversible color switching systems (PCSSs) exhibiting multi‐color responses to visible light are favored for sustainable societal development over those relying on ultraviolet due safer operation and better penetration depth. Here, a PCSS capable of responsive based highly photoreductive rutile‐phase Sn‐doped TiO 2−x nanoparticles is reported. The Sn‐doping significantly red‐shifts the absorption band region, improving charge separation transfer efficiencies introducing Ti 3+ species oxygen vacancies as internal sacrificial electron donors scavenging photogenerated holes. resulting feature exceptional photoreduction ability activity, thereby enabling photoreversible various redox dyes operational under illumination. Furthermore, can be achieved via overlay effect by combining different in one system, opening door many advanced applications, demonstrated their successful uses developing visible‐light‐driven rewritable light‐printing visual information displays.

Language: Английский

Citations

12