Triphenylamine-Naphthalimide-Based “On–Off–On” AIEgen for Imaging Golgi Apparatus and Endoplasmic Reticulum

ACS Applied Bio Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 21, 2025

Golgi apparatus (GA) and endoplasmic reticulum (ER) are two of the interesting subcellular organelles that critical for protein synthesis, folding, processing, post-translational modifications, secretion. Consequently, dysregulation in GA ER cross-talk between them implicated numerous diseases including cancer. As a result, simultaneous visualization cancer cells is extremely crucial developing therapeutics. To address this, herein, we have designed synthesized 1,8-napthalimide-based small molecule (AIE-GA-ER) consisting phenylsulfonamide as Golgi-ER homing triphenylamine-napthalimide aggregation-induced emission (AIE) triggering moieties. AIE-GA-ER exhibited remarkable "on-off-on" AIE properties THF/water binary solvent system due to aggregated "on-state" pure THF 80% water THF. Molecular dynamic simulations density functional theory (DFT) calculations underlying mechanism emissive property be interplay intramolecular charge transfer (ICT) stabilization aggregation THF, DMSO, water. efficiently homed into HCT-116 colon within 15-30 min well noncancerous human retinal epithelial pigment (RPE-1) 3 h with minimum toxicity. This AIEgen has potential illuminate simultaneously understand chemical biology their next-generation

Language: Английский

---

The Role of Theoretical Calculations for INVEST Systems: Complementarity Between Theory and Experiments and Rationalization of the Results

Advanced Optical Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 5, 2025

Abstract Here, the key role played by theoretical calculations for molecules presenting an inverted singlet‐triplet excited state (e.g. S 1 and T ) energy difference, or Δ E ST < 0, whose interest has steadily raised in recent years fostered experimental advances showing negative values a collection of real‐world systems is reviewed. The evolution computational efforts from pioneering on reduced set prototypical covered, to high‐throughput virtual screenings thousands identify new molecular scaffolds tune properties other than excitation energies, describe necessary benchmarking methods done parallel along years. Overall, complementarity prompted discovery more displaying 0 values, basic design principles are rationalized thus reviewed here too, while allowing at same time find which offer reasonable trade‐off between accuracy cost.

Language: Английский

---

Enhancing the prediction of TADF emitter properties using Δ-machine learning: A hybrid semi-empirical and deep tensor neural network approach

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(14)

Published: April 8, 2025

This study presents a machine learning (ML)-augmented framework for accurately predicting excited-state properties critical to thermally activated delayed fluorescence (TADF) emitters. By integrating the computational efficiency of semi-empirical PPP+CIS theory with Δ-ML approach, model overcomes inherent limitations in key properties, including singlet (S1) and triplet (T1) energies, singlet–triplet gaps (ΔEST), oscillator strength (f). The demonstrated exceptional accuracy across datasets varying sizes diverse molecular features, notably excelling ΔEST values, negative regions relevant TADF molecules inverted S1–T1 gaps. work highlights synergy between physics-inspired models accelerating design efficient emitters, providing foundation future studies on complex systems advanced functional materials.

Language: Английский

---

Recent Progress in Molecular Design of Boron/Nitrogen‐Based Multi‐Resonance Materials for Narrowband Organic Light‐Emitting Diodes

Advanced Optical Materials, Journal Year: 2025, Volume and Issue: unknown

Published: April 11, 2025

Abstract Luminescent boron‐nitrogen (BN)‐type multi‐resonance (MR) materials have been first reported by Hatakeyama and co‐workers in 2016. BN‐type MR attracted a lot of attention, because their unique photophysical properties, including narrowband emissions, high photoluminescent quantum yields, thermally activated delayed fluorescent (TADF) properties. MR‐TADF are considered as the next‐generation luminescent for efficient, stable, narrow‐emission organic light‐emitting diodes (OLEDs). Herein, comprehensive review recent progress is provided highlighting structures, device performances. Moreover, future perspective development will be discussed.

Language: Английский

---

Addressing the High-Throughput Screening Challenges of Inverted Singlet–Triplet Materials by MRSF-TDDFT

Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: May 20, 2025

A new computational protocol utilizing mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) and the DTCAM-STG exchange-correlation has been developed to identify materials with inverted singlet-triplet (INVEST) energy levels. This surpasses existing quantum chemical methods in both accuracy efficiency for predicting ΔEST, addressing challenges high-throughput screening INVEST materials. Based on this approach, novel heptazine derivatives have proposed, which are anticipated outperform currently known systems. Additionally, dynamic spin polarization (DSP) identified as a critical factor influencing phenomena. insight provides foundation design principles, enabling discovery of superior performance compared alternatives.

Language: Английский

---