From Molecule to Aggregate: Understanding AIE through Multiscale Experimental and Computational Techniques DOI

Deeksha Rajput,

Sanyam Sanyam,

Gaurav Rawat

et al.

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(50), P. 12559 - 12570

Published: Dec. 10, 2024

Aggregation-induced emission (AIE) phenomena have garnered significant attention due to their applications in various fields, ranging from materials science biomedicine. Despite substantial progress, the underlying mechanism governing AIE activity of molecules remains elusive. This study employs a comprehensive and multiscale approach, combining experimental theoretical methodologies, discern determinants activity. Our investigations involve synthesizing four organic with D-π–A-D architecture, accompanied by quantum mechanics (QM) molecular dynamics (MD) simulations, providing deep understanding interactions within aggregates. The symmetry-adapted perturbation theory (SAPT) calculations further corroborate our findings, revealing clear correlation between type aggregate formed. Specifically, we demonstrate that AIE-active exhibit distinctive J-type aggregation characterized enhanced S1 state. In contrast, AIE-inactive adopt an H-type configuration, where state is constrained. addition, investigated subcellular localization molecules, lipid droplets. findings contribute fundamental provide insights into design principles for potential advanced sensing imaging technologies.

Language: Английский

Thiazolic analogs of 3-OH-chromone: Synthesis, molecular structure, fluorescence spectra and photophysics DOI
Andrii Yu Chumak, Dmytro O. Tarasenko, Oleksii O. Kolomoitsev

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1328, P. 141357 - 141357

Published: Jan. 7, 2025

Language: Английский

Citations

1
Bora‐Diaza‐Indacene Based Fluorescent Probes for Simultaneous Visualisation of Lipid Droplets and Endoplasmic Reticulum DOI Creative Commons
Peter J. Choi, Yuki Tatenaka, Katsuya Noguchi

et al.

ChemBioChem, Journal Year: 2024, Volume and Issue: 25(13)

Published: May 16, 2024

Organelle selective fluorescent probes, especially those capable of concurrent detection specific organelles, are benefit to the research community in delineating interplay between various organelles and impact such interaction maintaining cellular homeostasis its disruption diseased state. Although very useful, probes synthetically challenging design due stringent lipophilicity requirement posed by different hence, lack being reported so far. This work details synthesis, photophysical properties, imaging studies two bora-diaza-indacene based that can specifically simultaneously visualise lipid droplets endoplasmic reticulum; suggested having close interactions implicated stress-induced dysfunction disease progression.

Language: Английский

Citations

3
Introducing of an Unexplored Aza-BODIPY Diradicaloids with 4-(2,6-Ditert-butyl)phenoxyl Radicals Located in 1,7-Positions of the Aza-BODIPY Core DOI

Morris Oyelowo,

Jacob W. Schaffner,

Towhidi Illius Jeaydi

et al.

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 27, 2024

We have prepared and characterized two diradicaloid systems 5a 5b that originated from the oxidation of a 1,7-(4-(2,6-di-tert-butyl)phenol)-substituted aza-BODIPY core. The diradicaloids were by large array experimental computational methods. diamagnetic closed-shell state was postulated as ground in solution solid-state with substantial thermal population originating both open-shell diradical triplet states observed at room temperature. Transient absorption spectroscopy indicates fast (<10 ps) excited deactivation pathways associated target compounds' character Variable-temperature 1H NMR spectra indicate solvent dependency 5b. could be stepwise reduced to mixed-valence radical-anion dianion upon consequent single-electron reductions. Similarly, deprotonated aza-BODIPYs can oxidized form. Both dianionic forms exhibit an intense NIR region. Density functional theory (DFT) time-dependent DFT calculations used explain transformations UV–Vis-NIR all compounds.

Language: Английский

Citations

3
Using environment-sensitive tetramethylated thiophene-BODIPY fluorophore in DNA probes for studying effector-induced conformational changes of protein-DNA complexes DOI Creative Commons
Markéta Šoltysová, Pedro Güixens‐Gallardo,

Irena Sieglová

et al.

RSC Chemical Biology, Journal Year: 2025, Volume and Issue: 6(3), P. 376 - 386

Published: Jan. 1, 2025

The LutR protein represses the transcription of genes encoding enzymes for utilization l-lactate in Bacillus subtilis through binding to a specific DNA region. In this study, we employed oligonucleotide probes modified by viscosity-sensitive tetramethylated thiophene-BODIPY fluorophores investigate impact selected metabolites on LutR-DNA complex. Our goal was identify effector molecule whose alters protein-DNA affinity, thereby enabling gene transcription. designed exhibited distinctive responses and release protein, characterized significant alterations fluorescence lifetime. Through method, have identified as sole metabolite exerting substantial modulating effect interaction thus confirmed its role an molecule. Moreover, showed that our approach able follow conformation changes affecting which were not captured other methods commonly used study interaction, such electro-mobility shift assays florescence anisotropy studies. This work underlines potential environment-sensitive fluorophore-linked nucleotide modifications, i.e. dCTBdp, studying dynamics subtle interactions.

Language: Английский

Citations

0
Cyclic chalcone dye: solvatochromism, polarity sensitivity and theoretical calculations DOI

Yong-Cheng Feng,

Jun‐Yu Luan,

Nan Jiang

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141417 - 141417

Published: Jan. 1, 2025

Language: Английский

Citations

0
Advanced anticounterfeiting polymer inks for high-level encryption and authentication technologies DOI

Reza Khalilzadeh,

Milad Babazadeh‐Mamaqani,

Moein Mohammadi‐Jorjafki

et al.

Progress in Materials Science, Journal Year: 2025, Volume and Issue: unknown, P. 101487 - 101487

Published: April 1, 2025

Language: Английский

Citations

0
Tuning ESIPT in 3-Hydroxyflavone by introducing Electron-Withdrawing dicyano group and extending its π-Conjugation DOI
Arsenii D. Snizhko,

Л. В. Чепелева,

Eugene S. Gladkov

et al.

Journal of Photochemistry and Photobiology A Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 116524 - 116524

Published: May 1, 2025

Language: Английский

Citations

0
Twisting, Hydrogen Bonding, Exciplex Formation, and Charge Transfer. What Makes a Bright Fluorophore Not So Bright? DOI Creative Commons
Maryann Morales, John A. Clark, Omar O’Mari

et al.

The Journal of Organic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: June 4, 2025

Excited-state charge transfer (CT) and the formation of twisted conformers govern optical properties a wide range dyes. Aminonaphthalimide (ANI) derivatives, popular photosensitizers for blue light, are no exception. The focus herein is on an ANI derivative with aliphatic amine, which ensures its solubility in broad variety solvents including water. Increasing solvent polarity quenches fluorescence because expected dark intramolecular charge-transfer (TICT) state. Contrary to expectations, however, viscous polar alcohols, inhibit conformational changes leading TICT state, only marginally recover emission. Our analysis reveals that "solubilizing" amine forms exciplex, providing alternative nonradiative deactivation pathways without significant eliminating viscosity dependence fluorescence. findings also show substantial photophysics hydrogen bonding solvating media, considerably enhancing effects. As result, quantum yield (exceeding 0.4 moderately solvents) drops below 0.001 when transferred aqueous media. This feature allows one showcase utility such dyes imaging bacterial cells, complementing their growing popularity CT, spintronics, materials, biomedical applications.

Language: Английский

Citations

0
Ratiometric Optical Sensing of Aerosol Phase State with Excited-State Intramolecular Proton Transfer Probes DOI

Angel M. Gibbons,

Paul E. Ohno

Analytical Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: June 5, 2025

Phase transitions in respiratory and environmental aerosols impact critical processes ranging from virus transmission to atmospheric light scattering. Yet, small particle sizes low mass densities air make experimental measurements of aerosol phase state challenging. Fluorescence probe spectroscopy is one the only analytical techniques capable determining situ at submicron that are implicated long-range dominate size distribution atmosphere. However, previous fluorescent probe-based have relied on solvatochromic molecules their associated relatively shifts emission wavelength, necessitating high-resolution spectral greatly limiting optical throughput therefore sensitivity. Here, demonstrated using a different class molecules, excited-state intramolecular proton transfer (ESIPT) probes, exhibit two peaks with an intensity ratio highly dependent surrounding chemical environment. The ESIPT 2-(2-benzofuranyl)-3-hydroxychromone shown be sensitive state, including both solid-liquid liquid-liquid transitions, mixed organic/inorganic aerosols. origin sensitivity was investigated by varying identity constituents results indicate particularly presence Na+ Cl- ions, which involved key particles as well sea-spray These findings highlight potential ESIPT-based sensing powerful technique for real time analysis combining unprecedented simplicity.

Language: Английский

Citations

0
Molecular mapping of neuronal architecture using STORM microscopy and new fluorescent probes for SMLM imaging DOI Creative Commons
Victor Breton, Paul Nazac, David Boulet

et al.

Neurophotonics, Journal Year: 2024, Volume and Issue: 11(01)

Published: March 8, 2024

Imaging neuronal architecture has been a recurrent challenge over the years, and localization of synaptic proteins is frequent in neuroscience. To quantitatively detect analyze structure synapses, we recently developed free SODA software to association pre postsynaptic proteins. fully take advantage spatial distribution analysis complex cells, such as neurons, also selected some new dyes for plasma membrane labeling. Using Icy plugin, could both conventional single molecule microscopy, giving access molecular map at nanoscale level. replace those distributions within three-dimensional (3D) shape, used MemBright probes 3D STORM decipher entire shape various dendritic spine types single-molecule resolution We report here example mask, but these tools have broader spectrum interest since they can be whatever or cellular type. Altogether with thus provide perfect toolkit nanometric context.

Language: Английский

Citations

2