Flexible Side Chains Research Articles

Synthesis, cytotoxicity, docking, MD simulation, drug-likeness, ADMET prediction and multi spectroscopic studies of some novel quinoline-4-carboxamide derivatives as DNA intercalating and anticancer agents

In this study, some new quinoline-carboxamide derivatives possessing a flexible (dimethylamino) ethylcarboxamide side chain were synthesized as DNA intercalating agents. Synthesized compounds displayed potent cytotoxic activities against three human cancer cell lines including colorectal adenocarcinoma cancer cells (HT-29), breast cancer cells (MCF-7) and lung cancer cells (A549). Compound 3d showed promisingantiproliferative activity (IC50= 3.97 to 6.67 µM) against cancer cells. The simplest compound (compound 3a) without substitution displayed the weakest cytotoxic effects ranging from 24.6 to 42.3 μM. The interaction of the most cytotoxic compound 3d with calf thymus DNA (ctDNA) was evaluated by fluorescence, UV absorption, resonance light scattering (RLS), melting studies, viscosity measurements, circular dichroism (CD) spectroscopy, molecular docking and molecular dynamic (MD). Generally, studies displayed a combined quenching via intercalating binding mode of compound 3d to ctDNA.

Efficient Generation of Protein Pockets with PocketGen.

Designing small-molecule-binding proteins, such as enzymes and biosensors, is crucial in protein biology and bioengineering. Generating high-fidelity protein pockets areas where proteins interact with ligand molecules, is challenging due to complex interactions between ligand molecules and proteins, flexibility of ligand molecules and amino acid side chains, and complex sequence-structure dependencies. Here, we introduce PocketGen, a deep generative method for generating the residue sequence and the full-atom structure within the protein pocket region that leverages sequence structure consistency. PocketGen consists of a bilevel graph transformer for structural encoding and a sequence refinement module that uses a protein language model (pLM) for sequence prediction. The bilevel graph transformer captures interactions at multiple granularities (atom-level and residue/ligand-level) and aspects (intra-protein and protein-ligand) with bilevel attention mechanisms. For sequence refinement, a structural adapter using cross-attention is integrated into a pLM to ensure structure-sequence consistency. During training, only the adapter is fine-tuned, while the other layers of the pLM remain unchanged. Experiments show that PocketGen can efficiently generate protein pockets with higher binding affinity and validity than state-of-the-art methods. PocketGen is ten times faster than physics-based methods and achieves a 95% success rate (percentage of generated pockets with higher binding affinity than reference pockets) with over 64% amino acid recovery rate.

Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS‐CoV‐2 Main Protease: Implications for Resistance Mechanisms from Computations

AbstractWe investigate the inhibition mechanism between pomotrelvir and the SARS‐CoV‐2 main protease using molecular mechanics and quantum mechanics/molecular mechanics simulations. Alchemical transformations where each Pi group of pomotrelvir was transformed into its counterpart in nirmatrelvir were performed to unravel the individual contribution of each group to the binding and reaction processes. We have shown that while a γ‐lactam ring is preferred at position P1, a δ‐lactam ring is a good alternative for the design of inhibitors for variants presenting mutations at position 166. For the P2 position, tertiary amines are preferred with respect to secondary amines. Flexible side chains at the P2 position can disrupt the preorganization of the active site, favouring the exploration of non‐reactive conformations. The substitution of the P2 group of pomotrelvir by that of nirmatrelvir resulted in a compound, named as C2, that presents a better binding free energy and a higher population of reactive conformations in the Michaelis complex. Analysis of the chemical reaction to form the covalent complex has shown a similar reaction mechanism and activation free energies for pomotrelvir, nirmatrelvir and C2. We hope that these findings could be useful to design better inhibitors to fight present and future variants of the SARS‐CoV‐2 virus.

Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations.

We investigate the inhibition mechanism between pomotrelvir and the SARS-CoV-2 main protease using molecular mechanics and quantum mechanics/molecular mechanics simulations. Alchemical transformations where each Pi group of pomotrelvir was transformed into its counterpart in nirmatrelvir were performed to unravel the individual contribution of each group to the binding and reaction processes. We have shown that while a γ-lactam ring is preferred at position P1, a δ-lactam ring is a good alternative for the design of inhibitors for variants presenting mutations at position 166. For the P2 position, tertiary amines are preferred with respect to secondary amines. Flexible side chains at the P2 position can disrupt the preorganization of the active site, favouring the exploration of non-reactive conformations. The substitution of the P2 group of pomotrelvir by that of nirmatrelvir resulted in a compound, named as C2, that presents a better binding free energy and a higher population of reactive conformations in the Michaelis complex. Analysis of the chemical reaction to form the covalent complex has shown a similar reaction mechanism and activation free energies for pomotrelvir, nirmatrelvir and C2. We hope that these findings could be useful to design better inhibitors to fight present and future variants of the SARS-CoV-2 virus.

Density functional theory and spectroscopic analysis of stigmasterol from Garcinia wightii: Deciphering its inhibitory potential against drug-resistant tuberculosis via insilico molecular docking and molecular dynamics simulations

This study investigates the molecular structure and electronic properties of stigmasterol, isolated from Garcinia wightii, using density functional theory (DFT) alongside experimental techniques including FT-IR, FT-Raman, UV–Vis, 1H and 13C NMR spectroscopy. Theoretical predictions are compared with experimental results, facilitated by vibrational energy distribution analysis for unambiguous vibrational wavenumber assignments. Natural bond orbitalanalyzes reveal donor-acceptor bond energies and electron densities, while Fukui functions identify reactive sites susceptible to electrophilic and nucleophilic attacks. Electronic properties are further explored through various analyzes, unveiling reactive surface sites. Non-covalent interactions are examined using reduced density gradient analysis. Assessment of absorption, distribution, metabolism, and excretion attributes aids in drug discovery efforts. Molecular docking studies against 20 target proteins for antitubercular screening show a stable glide score of -9.52 kcal/mol for the protein 4FDO (Mycobacterium tuberculosis DprE1 in complex with CT319). Molecular dynamics simulations over 100 ns indicate the stability of the ligand-protein complex, suggesting its potential as an antituberculosis agent. Stigmasterol's structural, vibrational, electronic, and topological properties are thoroughly investigated, revealing its ring skeleton with a flexible isooctyl side chain, adhering to C1 point group symmetry. Steric and stereo electronic interactions play crucial roles in conformation and binding to target proteins. Theoretical and experimental analyzes align, confirming the compound's bioactive properties. This comprehensive investigation underscores stigmasterol's potential as a tuberculosis treatment option, providing valuable insights into its structural characteristics and therapeutic possibilities.

The effects of side-chain flexibility on the photosensitivity of polyimide alignment film

ABSTRACT To examine the impact of side-chain flexibility on the photosensitivity of polyimide liquid crystal (LC) alignment films, two polyimides (OD-HAB-CA and OD-HAB6-CA) were synthesised. OD-HAB6-CA contains flexible hexamethylene side chains. This study demonstrates that the OD-HAB-CA alignment film can induce LC molecular alignment after 80 min of non-polarised ultraviolet light (NPUVL) irradiation. In contrast, the OD-HAB6-CA alignment film can achieve the same result after only 35 min of irradiation. This suggests that the flexibility of the side-chain can significantly improve the photosensitivity of the alignment film and shorten the required irradiation time. In addition, OD-HAB-CA and OD-HAB6-CA exhibit good thermal stability and light transmittance properties. The resulting LC cell have pretilt angles of 0.2° and 0.5°, respectively, which are suitable for in-plane switching mode LCDs.

Deciphering and Integrating Functionalized Side Chains for High Ion‐Conductive Elastic Ternary Copolymer Solid‐State Electrolytes for Safe Lithium Metal Batteries

AbstractA critical challenge in solid polymer lithium batteries is developing a polymer matrix that can harmonize ionic transportation, electrochemical stability, and mechanical durability. We introduce a novel polymer matrix design by deciphering the structure‐function relationships of polymer side chains. Leveraging the molecular orbital‐polarity‐spatial freedom design strategy, a high ion‐conductive hyperelastic ternary copolymer electrolyte (CPE) is synthesized, incorporating three functionalized side chains of poly‐2,2,2‐Trifluoroethyl acrylate (PTFEA), poly(vinylene carbonate) (PVC), and polyethylene glycol monomethyl ether acrylate (PEGMEA). It is revealed that fluorine‐rich side chain (PTFEA) contributes to improved stability and interfacial compatibility; the highly polar side chain (PVC) facilitates the efficient dissociation and migration of ions; the flexible side chain (PEGMEA) with high spatial freedom promotes segmental motion and interchain ion exchanges. The resulting CPE demonstrates an ionic conductivity of 2.19×10−3 S cm−1 (30 °C), oxidation resistance voltage of 4.97 V, excellent elasticity (2700 %), and non‐flammability. The outer elastic CPE and the inner organic–inorganic hybrid SEI buffer intense volume fluctuation and enable uniform Li+ deposition. As a result, symmetric Li cells realize a high CCD of 2.55 mA cm−2 and the CPE‐based Li||NCM811 full cell exhibits a high‐capacity retention (~90 %, 0.5 C) after 200 cycles.

Deciphering and Integrating Functionalized Side Chains for High Ion-Conductive Elastic Ternary Copolymer Solid-State Electrolytes for Safe Lithium Metal Batteries.

A critical challenge in solid polymer lithium batteries is developing a polymer matrix that can harmonize ionic transportation, electrochemical stability, and mechanical durability. We introduce a novel polymer matrix design by deciphering the structure-function relationships of polymer side chains. Leveraging the molecular orbital-polarity-spatial freedom design strategy, a high ion-conductive hyperelastic ternary copolymer electrolyte (CPE) is synthesized, incorporating three functionalized side chains of poly-2,2,2-Trifluoroethyl acrylate (PTFEA), poly(vinylene carbonate) (PVC), and polyethylene glycol monomethyl ether acrylate (PEGMEA). It is revealed that fluorine-rich side chain (PTFEA) contributes to improved stability and interfacial compatibility; the highly polar side chain (PVC) facilitates the efficient dissociation and migration of ions; the flexible side chain (PEGMEA) with high spatial freedom promotes segmental motion and interchain ion exchanges. The resulting CPE demonstrates an ionic conductivity of 2.19×10-3 S cm-1 (30 °C), oxidation resistance voltage of 4.97 V, excellent elasticity (2700 %), and non-flammability. The outer elastic CPE and the inner organic-inorganic hybrid SEI buffer intense volume fluctuation and enable uniform Li+ deposition. As a result, symmetric Li cells realize a high CCD of 2.55 mA cm-2 and the CPE-based Li||NCM811 full cell exhibits a high-capacity retention (~90 %, 0.5 C) after 200 cycles.

Theoretical simulation of OH− transport in poly(arylene indole piperidinium) anion exchange membranes: Effect of side-chain chemical structure

The introduction of long side chains into anion exchange membranes (AEMs) is a common strategy for improving OH− transport. However, the effect of different chemical structures of side-chain on OH− transport in poly(arylene indole piperidinium) AEMs remains unclear. This study investigates the effects of four distinct side-chain chemical structures in poly(arylene indole piperidinium) AEMs (specifically, all-carbon side chains (a-PITPC10), side chains with amino groups (a-PITPC7N3), side chains with ethoxy groups (a-PITPC7O3), and side chains with fluoro groups (a-PITPC10F21)) on OH− transport rates and mechanisms using molecular dynamics (MD) simulation methods. The simulation results show that the trend of OH− transport rate at the same hydration number is a-PITPC7N3 < a-PITPC10F21 < a-PITPC10 < a-PITPC7O3. The flexible side chains containing ether oxygen groups have a stronger ability to move, hence the segments have a higher degree of freedom of movement, which is beneficial to the construction of a favorable micro-morphology. At the same time, the cation-dipole interaction between the main chain cation and the ether oxygen group in the side chain of a-PITPC7O3 promotes the aggregation of nearby cationic groups, enlarging the overlapping area of the surrounding hydration shells, thereby facilitating the transport of OH−. Compared to a-PITPC10, in a-PITPC7N3, the strong hydrophilicity of the side chains causes water molecules to tend to disperse, and the bottleneck volume fraction occupied by ion transport channels is the largest, hindering OH− transport. Moreover, in a-PITPC10F21, the strongly hydrophobic side chains cause water molecules to aggregate excessively, forming wide ion transport channels, but their continuity is poor, which is not conducive to OH− transport. The flexible side chains in a-PITPC7O3 facilitate the uniform dispersion of water molecules in the system, forming continuous ion transport channels, which is conducive to improving OH− transport performance. Therefore, the poly(arylene indole piperidinium) AEM with ether oxygen groups (a-PITPC7O3) outperforms other side-chain structured AEMs (a-PITPC10, a-PITPC7N3, and a-PITPC10F21) in improving OH− transport.

Parsing Dynamics of Protein Backbone NH and Side-Chain Methyl Groups using Molecular Dynamics Simulations.

Experimental NMR spectroscopy and theoretical molecular dynamics (MD) simulations provide complementary insights into protein conformational dynamics and hence into biological function. The present work describes an extensive set of backbone NH and side-chain methyl group generalized order parameters for the Escherichia coli ribonuclease HI (RNH) enzyme derived from 2-μs microsecond MD simulations using the OPLS4 and AMBER-FF19SB force fields. The simulated generalized order parameters are compared with values derived from NMR 15N and 13CH2D spin relaxation measurements. The squares of the generalized order parameters, S2 for the N-H bond vector and Saxis2 for the methyl group symmetry axis, characterize the equilibrium distribution of vector orientations in a molecular frame of reference. Optimal agreement between simulated and experimental results was obtained by averaging S2 or Saxis2 calculated by dividing the simulated trajectories into 50 ns blocks (∼five times the rotational diffusion correlation time for RNH). With this procedure, the median absolute deviations (MAD) between experimental and simulated values of S2 and Saxis2 are 0.030 (NH) and 0.061 (CH3) for OPLS4 and 0.041 (NH) and 0.078 (CH3) for AMBER-FF19SB. The MAD between OPLS4 and AMBER-FF19SB are 0.021 (NH) and 0.072 (CH3). The generalized order parameters for the methyl group symmetry axis can be decomposed into contributions from backbone fluctuations, between-rotamer dihedral angle transitions, and within-rotamer dihedral angle fluctuations. Analysis of the simulation trajectories shows that (i) backbone and side chain conformational fluctuations exhibit little correlation and that (ii) fluctuations within rotamers are limited and highly uniform with values that depend on the number of dihedral angles considered. Low values of Saxis2, indicative of enhanced side-chain flexibility, result from between-rotamer transitions that can be enhanced by increased local backbone flexibility.

Partially PEG-Grafted Poly(Terphenyl Piperidinium) Anion Exchange Membranes with Balanced Properties for Alkaline Fuel Cells.

Poly(ethylene glycol) (PEG) or oligo (ethylene glycol) (OEG) grafted anion exchange membranes (AEMs) exhibit improved ionic conductivity, high alkaline stability, and subsequent boosted AEM fuel cell performance, but too much PEG/OEG side chains may can result in a reduction in the ion exchange capacity (IEC), which can have adverse effects on ion transport. Here, a series of partially PEG-grafted poly(terphenyl piperidinium) with different side chain length are synthesized using simple postpolymerization modification to produce AEMs with balanced properties. The polar and flexible PEG side chains are responsible for the controlled water uptake and swelling, superior hydroxide conductivity (122 mS cm-1 at 80 °C with an IEC of 1.99mmol g-1), and enhanced alkaline stability compared to the reference sample without PEG grafts (PTP). More importantly, the performance of AEM fuel cell (AEMFC) with the membrane containing partial PEG side chains surpasses that with PTP membrane, demonstrating a highest peak power density of 1110mW cm-2 at 80 °C under optimized conditions. This work provides a novel approach to the fabrication of high-performance AEM materials with balanced properties for alkaline fuel cell application.

Di-piperidinium side chain functionalized poly(anthracene-co-p-terphenyl piperidinium) anion exchange membranes with microphase separation structure

It is an important research topic to construct microphase separation in anion exchange membranes (AEMs). The integration of rigid anthracene units into the main chains to form poly(anthracene-co-p-terphenyl piperidinium) AEMs is a new method by using π-π stacking to regulate microphase separation and construct ion transport channels in membranes. In this study, anthracene units were introduced for the first time to prepare AEMs with different anthracene contents. It is found that the introduction of rigid anthracene units into the backbone leads to an increase in the fractional free volume (FFV) of the membranes and a decrease in the ion conductive resistance. Moreover, the existence of long flexible di-piperidinium side chain helps to adjust the rigidity of the AEMs and enhances the mechanical properties of the membrane. The ionic conductivity of PA10TP-DMP is 153.8 mS cm−1 (80 °C). In the meanwhile, the conductivity retention of 91.7% was observed after the alkaline resistance test (80 °C, 2 M NaOH) for 1200 h. In addition, the PA10TP-DMP based H2-O2 single cell has a peak power density of 840.3 mW cm−2 and a high durability after 100 h test.

Polycarbazole-based anion exchange membranes containing flexible side-chain linked piperidine pendants for alkaline fuel cells

In recent years, advancements in anion exchange membranes (AEMs) have notably enhanced the overall performance of anion exchange membrane fuel cells (AEMFCs). However, issues like limited alkali stability and low ionic conductivity of AEMs have become apparent. In this study, focusing on molecular design, a series of polycarbazole-based AEMs with flexible side chains, named PCP-n (where ‘n’ denotes the molar ratio of the newly synthesized monomer BHC in carbazole derivatives), were developed. The integration of long flexible side chains fosters chain movement and the clustering of piperidine cations, leading to distinct hydrophilic/hydrophobic nanoscale phase separation within the PCP-n membranes. Moreover, the PCP-n membranes demonstrate effective water management capabilities, with the PCP-90 membrane displaying a 32 % water uptake and an in-plane swelling ratio below 20 % at 80 °C. The introduction of an ether-free main chain based on carbazole derivatives along with the highly stable piperidine cationic group endows the PCP-n membranes with exceptional alkali resistance. Following a 1500-h immersion in 2 M KOH at 80 °C, the PCP-90 membrane successfully retains 79.92 % of its original ionic conductivity. Given its substantial thermal stability and mechanical strength, the PCP-90 membrane underwent testing in membrane electrode assembly and single-cell performance, achieving a notable peak power density of 275.64 mW cm−2 and an open-circuit voltage of 0.98 V. Overall, the impressive comprehensive performance of the PCP-n membranes suggests a promising future for their application.

Anisotropic polyphenylene-based anion-exchange membranes with flexible side-chains via click reaction for high-performance water electrolysis

Anion-exchange membrane water electrolysis (AEMWE) represents a promising and cost-effective electrochemical energy conversion system for green hydrogen production owing to its utilization of earth-abundant metals for various cell components (catalysts, porous transport layers, bipolar plates) and the zero-gap design. However, the lack of high-performance anion-exchange membranes (AEMs) has hampered the advancement of AEMWE technology. Here, by using colon coupling and click reactions, the ether-free polyphenylene-based AEMs (QPPBTF-TMA-w) with flexible side-chains containing triazole linkers. The QPPBTF-TMA-w membranes stand out for their lower activation energy for hydroxide conduction which is attributed to the well-structured ion-conducting channels via distinct phase separation facilitated by the triazole linker, which optimizes hydrophilicity and ensures efficient ion transport within the membrane. In addition, the QPPBTF-TMA-w membranes exhibit unique anisotropic swelling and ion-conduction behaviors, such as lower in-plane swelling and higher through-plane conductivity, which are advantageous for practical cell applications. Therefore, despite having a modest ion exchange capacity (IEC) value of 2.0, the QPPBTF-TMA-w membrane delivers high-performance in anion-exchange membrane water electrolysis (AEMWE), achieving 6.4 A/cm2 at 2.0 V at 70 °C using a 1.0 M KOH solution.

Synergistic polarization engineering of dielectric towards low-voltage high-mobility solution-processed ultraflexible organic transistors

The emerging wearable skin-like electronics require the ultra-flexible organic transistor to operate at low voltage for electrical safety and energy efficiency and simultaneously enable high field-effect mobility to ensure the carrier migration ability and the switching speed of circuits. However, the currently reported low-voltage organic transistors generally present low mobility, originating from the trade-off between molecular polarity and surface polarity of the dielectrics. In this work, the orientation polarization of the dielectric is enhanced by introducing a flexible quaternary ammonium side chain, and the surface polarity is weakened by the shielding effect of the nonpolar methyl groups on the polar nitrogen atom. The resulting antisolvent QPSU dielectric enables the high-dielectric constant up to 18.8 and the low surface polarity with the polar component of surface energy only at 2.09 mJ/m2. Such a synergistic polarization engineering between orientation polarization and surface polarity makes the solution-processed ultraflexible transistors present the ultralow operational voltage down to −3 V, the ultrahigh charge-carrier mobility up to 8.28 cm2 V−1 s−1 at 1 Hz, excellent cyclic operational stability and long-term air stability. These results combined with the ultrathin thickness of transistor as low as 135 nm, the ultralight mass of 0.5 g/m2, the conformal adherence capability on human skin and 1-μm blade edge, and the strong mechanical robustness with stable electrical properties for 30,000 bending cycles, open up an available strategy to successfully realize low-voltage high-mobility solution-processed organic transistor, and presents the potential application of QPSU dielectric for the next-generation wearable imperceptible skin-like electronics.

Low-Temperature Cross-Linked Hole Transport Layer for High-Performance Blue Quantum-Dot Light-Emitting Diodes.

Quantum-dot light-emitting diodes (QLEDs), a kind of promising optoelectronic device, demonstrate potential superiority in next-generation display technology. Thermal cross-linked hole transport materials (HTMs) have been employed in solution-processed QLEDs due to their excellent thermal stability and solvent resistance, whereas the unbalanced charge injection and high cross-linking temperature of cross-linked HTMs can inhibit the efficiency of QLEDs and limit their application. Herein, a low-temperature cross-linked HTM of 4,4'-bis(3-(((4-vinylbenzyl)oxy)methyl)-9H-carbazol-9-yl)-1,1'-biphenyl (DV-CBP) with a flexible styrene side chain is introduced, which reduces the cross-linking temperature to 150 °C and enhances the hole mobility up to 1.01 × 10-3 cm2 V-1 s-1. More importantly, the maximum external quantum efficiency of 21.35% is successfully obtained on the basis of the DV-CBP as a cross-linked hole transport layer (HTL) for blue QLEDs. The low-temperature cross-linked high-mobility HTL using flexible side chains could be an excellent alternative for future HTL development.

MzDOCK: A free ready-to-use GUI-based pipeline for molecular docking simulations.

Molecular docking is by far the most preferred approach in structure-based drug design for its effectiveness to predict the scoring and posing of a given bioactive small molecule into the binding site of its pharmacological target. Herein, we present MzDOCK, a new GUI-based pipeline for Windows operating system, designed with the intent of making molecular docking easier to use and higher reproducible even for inexperienced people. By harmonic integration of python and batch scripts, which employs various open source packages such as Smina (docking engine), OpenBabel (file conversion) and PLIP (analysis), MzDOCK includes many practical options such as: binding site configuration based on co-crystallized ligands; generation of enantiomers from SMILES input; application of different force fields (MMFF94, MMFF94s, UFF, GAFF, Ghemical) for energy minimization; retention of selectable ions and cofactors; sidechain flexibility of selectable binding site residues; multiple input file format (SMILES, PDB, SDF, Mol2, Mol); generation of reports and of pictures for interactive visualization. Users can download for free MzDOCK at the following link: https://github.com/Muzatheking12/MzDOCK.

One step synthesis of durable slippery, oil/water selective, corrosion-resistant silicone coatings with grafted flexible sidechains

Slippery liquid-infused porous surfaces (SLIPSs) based on polymer matrices impregnated with liquid lubricants are multifunctional and provide a wide range of useful properties such as low adhesion of water and other liquids, selectivity, high corrosion resistance, etc. However, these properties vanish quickly due to the gradual depletion of lubricant from the matrix. This issue could be resolved by attaching lubricant molecules to the matrix as flexible, liquid-like sidechains. In the present work, thin silicone films with grafted sidechains are fabricated. The uniform coatings are obtained in “eco-friendly” pressurized (subcritical) CO2 on smooth silicon wafers as well as on rough porous substrates such as carbon aerogels. The possibility of applying films by the traditional dip-coating method is also demonstrated on titanium slides. The coatings demonstrate low sliding angles for water and water/alcohol solution droplets. Coated aerogels preserve high porosity. It is demonstrated that initially hydrophilic aerogels become highly hydrophobic after coating and selectively absorb oil from water/oil mixtures. The tests of obtained coatings on titanium substrates demonstrate a significant increase in corrosion resistance. The proposed technique has a wide range of potential applications where such slippery coatings should be applied on complex rough substrates: from filtration materials production to textile finishing.

Spring Lock: Constructing Cluster Emitters with Colorful TADF from Non‐Conjugated Polymaleimide Helical Chains

AbstractNon‐conjugated luminescent polymers have received much attention due to their excellent flexibility, processability, and biocompatibility. However, the single emission color and low solid‐state luminescence efficiency restrict their further development. Herein, by introducing carboxyl‐terminated alkyl chains on the rigid and helical polymaleimide backbone, a series of non‐conjugated luminescent polymers are designed and synthesized. Due to the “spring lock” formed by the synergism of scalable helical main chains and flexible alkyl side chains, these polymers exhibit effective cluster luminescence with thermally activated delayed fluorescence (TADF) property, thereby significantly improving the solid‐state luminescence efficiency with the quantum yield up to 59.6%. The TADF emission wavelengths of the polymer powders can be tuned from 498 to 639 nm through changing reaction solvents, because the conformation of helical chains forming clusters is sensitive to solvent polarity. Interestingly, metal ions can induce the polymers to construct self‐repairing cluster luminescence gels, which show excellent potential applications in ammonia detection and information encryption. This work not only provides an effective design strategy for the colorful cluster luminescence with high‐efficiency TADF, but also further reveals the cluster luminescence mechanism and enlightens the promising applications of cluster luminescent gels.

Balancing Flexible Side Chains on 2D Conjugated Acceptors Enables High-Performance Organic Solar Cell.

Balancing the rigid backbones and flexible side chains of light-harvesting materials is crucially important to reach optimized intermolecular packing, micromorphology, and thus photovoltaic performance of organic solar cells (OSCs). Herein, based on a distinctive CH-series acceptor platform with 2D conjugation extended backbones, a series of nonfullerene acceptors (CH-6F-Cn) are synthesized by delicately tuning the lengths of flexible side chains from n-octyl to n-amyl. A systemic investigation has revealed that the variation of the side chain's length can not only modulate intermolecular packing modes and crystallinity but also dramatically improve the micromorphology of the active layer and eventual photovoltaic parameters of OSCs. Consequently, the highest PCE of 18.73% can be achieved by OSCs employing D18:PM6:CH-6F-C8 as light-harvesting materials.