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Neutral Cu(I) complexes containing Schiff bases as chelating N‐donors and phosphines as P‐donors were efficiently isolated and characterized. The imines were obtained by straightforward condensation between pyrrole‐2‐carboxaldehyde and the corresponding aromatic amines. The structure of most of the Cu(I) species was elucidated through single‐crystal X‐ray diffraction. The Cu(I) complexes exhibited intense absorptions around 400–500 nm ascribed to MLCT transitions. For some Cu(I) derivatives, orange‐ and red‐orange emissions were detected upon excitation with near‐UV and blue irradiation in the solid state. The emission maxima were red‐shifted once the benzothiazole‐derived Schiff base or Xantphos were employed as chelating ligands. Microsecond‐long lifetimes, wide emissions, and large Stokes shifts suggest the involvement of triplet states in the luminescent process. Electrochemical measurements and DFT calculations were employed to rationalize the photoluminescence properties, which were ascribed to mixed 3LC/3MLCT transitions. [ABSTRACT FROM AUTHOR]

This article explores the potential of imidazo[1,2-a]pyridine-based donor-acceptor chromophores for the development of novel fluorophores and donor-acceptor chromophores. The authors conducted density functional theory calculations and proposed a modular synthesis approach to access the desired structures. The results show promising potential for the development of thermally activated delayed fluorescence emitters. The article also discusses the synthesis and characterization of a series of donor-acceptor chromophores with a 3-aminoimidazo[1,2-a]pyridine donor motif, highlighting the need for further adjustments and optimizations to improve their optoelectronic properties. The modular synthesis approach used in this study provides a versatile platform for the development of new fluorescent emitters. [Extracted from the article]

This article explores the use of bicyclopentane (BCP) as a bioisostere in medicinal chemistry. BCP can replace phenyl rings or alkynes in molecules, altering their physical properties. The authors focus on the synthesis of BCP-sulfoxides, which can enhance the pharmacological properties of compounds. They present a new method using a BCP-sulfinate precursor that is more convenient and stable. The authors successfully synthesized a previously inaccessible methyl-substituted sulfoxide and suggest the potential for further modifications. [Extracted from the article]

This review discusses the synthetic pathways of an important class of quinolines known as pyrimido[4,5‐b]quinoline. Due to their profound range as biologically active compounds, they attracted the attention of medical/organic researchers. The construction of pyrimido[4,5‐b]quinolines involved the intermolecular cyclization of diamino chloropyrimidine carbaldehyde and intramolecular cyclization of 2‐amino‐3‐cyanotetra/hexahydroquinoline, 2‐aminoquinoline‐3‐carbonitriles, ester or amide. That class of organic compounds was constructed from the reaction between 2‐chloro‐3‐formylquinoline with amidine, urea, and thiourea. Also, barbituric acid and uracil and their analogous play an important role in synthesizing pyrimidoquinolines via multicomponent reaction strategies (MCR). [ABSTRACT FROM AUTHOR]

The basic modules for materials research are systems for the design, synthesis, preparation, analysis, and application of materials and materials systems. To be efficient and produce findable, accessible, interoperable, and reusable (FAIR) data, state‐of‐the‐art materials research needs to consider the integration of research data management (RDM) workflows and, in the end, the implementation of process automation concepts for all parts of the main modules. Here, the state‐of‐the‐art methods of RDM in academia are described and a perspective on the future of digitalized molecular material systems workflows is given. The different elements of an integrated research data management strategy are described, and examples of automated processes are depicted. As such, the use of electronic lab notebooks for comprehensive documentation, the use of data‐integration and data‐conversion strategies, and the establishment of two platforms that enable the automated synthesis of chemical components for materials and the analysis of materials by electron microscopy, are highlighted. Two examples of beneficial effects of successful RDM strategies are presented, showing a sophisticated tool for data prediction based on machine learning and options for creating community‐driven databases by extracting and re‐using data from different scientific projects. [ABSTRACT FROM AUTHOR]

Exploring innovative strategies for molecular structuring of dynamic materials that combine self‐correcting intrinsic reversibility with the robustness of covalent bonds, has been a long‐standing objective from applications perspective in fields ranging from molecular engineering to nanotechnology and interfacial science. To establish dynamic covalent chemistry approaches combined with interfacial polymerization, herein, a distinct synthetic approach is reported to develop disulfide‐bridged 2D polymeric C3N3S3 triazine thin‐films by interfacial thiol‐disulfide dynamic exchange process crosslinking tritopic planar 1,3,5‐triazine‐2,4,6‐trithiol molecular tectons via intermolecular disulfide formation in the presence of I2 vapors at the air/water interface under redox condition. The resulting centimeter‐scale polymeric thin‐films are covalently cross‐linked, dynamic in nature, featuring tunable thickness (6–200 nm) and significant morphological variations are realized under the influence of varying reaction time, concentration and types of reducing agents. Notably, C3N3S3 polymer thin films exhibit a transflectance of around 99.5% in the range from 430 to 1800 nm, show high refractive indices (1.730–1.488) and optical anisotropy with uniaxial negative birefringence. The C3N3S3 free‐standing polymer thin‐films can be easily transferred to different substrates or possibly into application‐relevant forms for device fabrications, making this useful from materials application perspective. [ABSTRACT FROM AUTHOR]

With the advent of bioconjugation chemistry in the last two decades, highlighted by the Nobel Prize 2022, the quest for possible novel applications has been greatly intensified, broadening the prospects of these mostly simple, specific, and high‐yield reactions. The advancement of bioconjugation methods is anticipated to expand the scope of bioinstructive and bioadaptive materials science in the future. This perspective article will discuss the reactions developed in this research area over the last 10 years for coupling various biological entities such as polysaccharides, oligonucleotides, peptides, and proteins. Building on this, the impact of bioconjugation reactions in materials science and 3D printing, including their challenges and requirements is shown. Established procedures for modifying molecular structures such as Covalent and Metal Organic Frameworks (COF/MOF) or hybrid materials for biomedical applications and the scope for future research and optimization will be presented. [ABSTRACT FROM AUTHOR]

The development of new functional materials is crucial for addressing global challenges such as clean energy or the discovery of new drugs and antibiotics. Functional material systems are typically composed of functional molecular building blocks, organized across multiple length scales in a hierarchical order. The large design space allows for precise tuning of properties to specific applications, but also makes it time‐consuming and expensive to screen for optimal structures using traditional experimental methods. Machine learning (ML) models can potentially revolutionize the field of materials science by predicting chemical syntheses and materials properties with high accuracy. However, ML models require data to be trained and validated. Methods to automatically extract data from scientific literature make it possible to build large and diverse datasets for ML models. In this article, opportunities and challenges of data extraction and machine learning methods are discussed to accelerate the discovery of high‐performing functional material systems, while ensuring that the predicted materials are stable, synthesizable, scalable, and sustainable. The potential impact of large language models (LLMs) on the data extraction process are discussed. Additionally, the importance of research data management tools is discussed to overcome the intrinsic limitations of data extraction approaches. [ABSTRACT FROM AUTHOR]

The possibility of exploiting visible light to induce polymerizations is extremely appealing from a technological point of view as it improves the sustainability of the overall process. To achieve this objective, it is necessary to employ single‐ or multicomponent systems containing a photoinitiator, and in some cases, a photosensitizer in combination. Due to their long‐lived excited states and reversible redox properties, transition metal complexes are a valid choice to be applied in photoinitiating systems, often exhibiting enhanced conversions compared to purely organic compounds. This review presents an overview of the transition metal complexes exploited in photopolymerization reactions. Particular attention will be devoted to recent applications in 3D printing, highlighting the possible challenges that need to be faced to achieve highly efficient and more sustainable processes. [ABSTRACT FROM AUTHOR]

Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal–organic frameworks (MOFs) are a novel group of crystalline porous thin‐film materials that provide tailor‐made chemical and physical properties by carefully selecting their building units. Combining these two aspects of contemporary material research and integrating chiral molecules into MOFs promises devices with unprecedented functionality. However, considering the nearly unlimited degrees of freedom concerning the choice of materials and the geometrical details of the possibly structured films, urgently it needs to complement advanced experimental methods with equally strong modeling techniques. Most notably, these modeling techniques must cope with the challenge that the material and devices thereof cover size scales from Ångströms to mm. In response to that need, a computational workflow is outlined that seamlessly combines quantum chemical methods to capture the properties of individual molecules with optical simulations to capture the properties of functional devices made from these molecular materials. The focus is on chiral properties and applying work to UiO‐67‐BINOL MOFs, for which experimental results are available to benchmark the results of the simulations and explore the optical properties of cavities and metasurfaces made from that chiral material. [ABSTRACT FROM AUTHOR]

Fuel cells used for transport applications hold polymer membranes as a key element. Their efficiency can be significantly increased if structured ion channels are implemented at the molecular level into the proton‐conducting membrane. New functional molecules with selective affinity for ionomers are needed to obtain such a membrane design. This study presents a method to screen for selective peptide binders to perfluorinated sulfonic acid ionomers, e.g., Nafion using ultra‐high density peptide arrays with a spot size of up to 30 µm. First, the ionomer dispersion is incubated with the peptide chip containing 56014 randomly chosen 6‐mer peptides. Afterward, the peptide chip is washed. The peptide WIWHCW with the helix structure is identified as a selective binder to Nafion. The invariant amino acids responsible for binding are also determined using a peptide chip approach. The specific binding pocket of WIWHCW is formed by histidine and tryptophan. Its dissociation constant to the ionomer is measured at ≈140 µM. [ABSTRACT FROM AUTHOR]

Inflammation processes of the central nervous system (CNS) play a vital role in the pathogenesis of several neurological and psychiatric disorders like depression. These processes are characterized by the activation of glia cells, such as microglia. Clinical studies showed a decrease in symptoms associated with the mentioned diseases after the treatment with anti-inflammatory drugs. Therefore, the investigation of novel anti-inflammatory drugs could hold substantial potential in the treatment of disorders with a neuroinflammatory background. In this in vitro study, we report the anti-inflammatory effects of a novel hexacyclic peptide-peptoid hybrid in lipopolysaccharide (LPS)-stimulated BV2 microglial cells. The macrocyclic compound X15856 significantly suppressed Interleukin 6 (IL-6), tumor necrosis factor-α (TNF-α), c-c motif chemokine ligand 2 (CCL2), CCL3, C-X-C motif chemokine ligand 2 (CXCL2), and CXCL10 expression and release in LPS-treated BV2 microglial cells. The anti-inflammatory effects of the compound are partially explained by the modulation of the phosphorylation of p38 mitogen-activated protein kinases (MAPK), p42/44 MAPK (ERK 1/2), protein kinase C (PKC), and the nuclear factor (NF)-κB, respectively. Due to its remarkable anti-inflammatory properties, this compound emerges as an encouraging option for additional research and potential utilization in disorders influenced by inflammation, such as depression. [ABSTRACT FROM AUTHOR]

Porous organic materials have received increasing attention due to their potential applications, such as gas storage, gas separation, and catalysis. In this work, we present a series of aromatic, polyazide‐containing building blocks that enable the formation of a new class of amorphous porous organic materials. The azide precursors are obtained in moderate to good yields following an easy synthesis procedure. By thermal decomposition, self‐inflating porous structures named Azide Thermolysis Frameworks (ATFs) can be obtained. Modified thermogravimetric analysis is used to determine the onset temperature at which the azides decompose and the frameworks are formed. The frameworks are further investigated via infrared (IR) spectroscopy, elemental analysis, scanning electron microscopy (SEM), and gas adsorption measurements. Specific surface areas and pore sizes are determined by nitrogen adsorption measurements at 77 K using the Brunauer–Emmett–Teller method (BET) to give surface areas of up to 677 m2/g for the ATF resulting from the thermolysis of TPB‐Azide at 450 °C, which can compete with early Covalent Organic Frameworks (COFs). The specific surface area can be tuned by varying the thermolysis temperature. [ABSTRACT FROM AUTHOR]