jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Priscila Aléssio | Milene K. C. da Silva | Vitoria Barossi | Celina M. Miyazaki
Source: ACS Materials Au (review, 2024-10-31)
Field: Materials Science — Materials Chemistry

Nanostructured Thin Films Enhancing the Performance of New Organic Electronic Devices: Does It Make Sense? Electronics have evolved significantly with the development of semiconductor materials and devices, with emerging areas such as organic and flexible electronics showing great promise, particularly in applications such as wearable devices and environmental sensors. Since the discovery of conducting polymers in the late 1970s, organic electronics have paved the way for innovations such as organic field-effect transistors (OFETs), organic light-emitting diodes (OLEDs), and organic solar cells (OPVs). Recent advances have focused on nanostructuring techniques to enhance device properties, such as charge mobility and luminescence efficiency. The growing concern for sustainability has also led to the exploration of biodegradable organic electronics as a potential solution to electronic waste. This perspective briefly discusses the impact of nanostructuring on the performance of both conventional and biodegradable organic devices, exploring the challenges and opportunities associated with using alternative substrates like paper. This perspective emphasizes the importance of understanding molecular organization at the nanoscale to optimize device performance and ensure stability under practical conditions. Sense (electronics) ; Materials science ; Thin film ; Nanotechnology ; Computer science ; Optoelectronics ; Electrical engineering ; Engineering ZnO doping and properties ; Conducting polymers and applications ; Organic Electronics and Photovoltaics
Authors: Bagher Eftekhari‐Sis | Maryam Jalalat | Saleh Vahdati‐Khajeh | Maryam Samadi | Maryam Alavinia | Maryam Zirak
Source: ChemistrySelect (article, 2024-09-16)
Field: Chemistry — Organic Chemistry

<i>N,S</i> ‐Doped Ordered Mesoporous Carbon: An Effective Catalyst for the Formylation of Anilines and Stabilization of Pd Nanoparticles to Catalyze the Hydrogenation of Nitroarenes Abstract N,S ‐Doped highly ordered mesoporous carbon ( N,S ‐doped OMC) material was constructed by the nanocasting methodology using egg yolk with a high content of amino acids as a carbon precursor and SBA‐15 as a hard template, followed by carbonization at 500 °C under an N 2 atmosphere, and then aqueous alkaline‐induced removal of the silica moiety of the SBA‐15 template. Prepared N,S ‐doped OMC material efficiently catalyzed the formylation of various substituted anilines using DMF as a formylating agent in water, to afford N ‐formylaniline derivatives in high to excellent yields. Also, as‐prepared N,S ‐doped OMC was used to immobilize and stabilize the Pd nanoparticles in order to synthesize Pd@OMC material, which was used as an efficient catalyst for the hydrogenation of nitroaromatic compounds to the corresponding aniline derivatives. Nitroaromatic compounds are considered to be highly toxic water contaminant compounds, and their removal from wastewater by the hydrogenation is an interesting method. Furthermore, Pd@OMC catalyzed one‐pot tandem hydrogenation of nitrobenzene/formylation reactions was investigated, which gave corresponding N ‐formyl aniline in high yield. Synthesized OMC and Pd@OMC were characterized using X‐ray diffraction (XRD), Brunauer‐Emmett‐Teller (BET), scanning electron microscopy (SEM), energy‐dispersive X‐ray spectroscopy (EDS), and transmission electron microscopy (TEM) analysis. Formylation ; Catalysis ; Mesoporous material ; Nanoparticle ; Doping ; Chemistry ; Carbon fibers ; Combinatorial chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Nanotechnology ; Composite number Nanomaterials for catalytic reactions ; Ammonia Synthesis and Nitrogen Reduction ; Asymmetric Hydrogenation and Catalysis
Authors: Eman Elsayed | Ignacio Brevis | Sathish Pandiyan | Ricky D. Wildman | Kristoffer G. van der Zee | Begüm Tokay
Source: Journal of Solid State Chemistry (article, 2024-06-15)
Field: Materials Science — Polymers and Plastics

Controlling ZIF-67 film properties in water-based cathodic electrochemical deposition One of the main approaches to increase the surface area of a substrate is through depositing films of porous materials such as Zeolite imidazole frameworks (ZIFs). ZIF films have shown surpassing capabilities because of their zeolite-like features, including porosity, homogeneous pore size, structural tunability and remarkable thermal and chemical stability. Many methods have been proposed and tested to form such films. Of the techniques that have been documented is electrosynthesis which is considered to be the most practical, quick, and mildly conditioned. In this study, ZIF-67 films were cathodically electrodeposited on an electrically conductive Indium Tin Oxide (ITO) coated Polyethylene Terephthalate (PET) substrates. Unlike previous reports, in this study, water was used as a solvent. In addition to this, effect of crucial operating parameters such as applied potential, molar ratio of reactants and solution pH, on the formation of ZIF-67, was investigated for the first time. It was found that increasing the applied potential, increased the surface coverage and decreased the formed ZIF-67 crystal size. Changing the molar ratio between the organic ligand and the metal salt had a profound influence on the formed phase and crystal shape. It was also found that at neural and mildly basic solution pH, ZIF-67 could not be formed. Statistical analyses were carried out showing low p-values (<<0.05), expressing strong relation between variables and robustness and reliability of the data collected in this study. Finally, mathematical expressions were fitted to experimental data to reveal the relationship between applied potential, molar ratios of reactants, pH and conductivity of solutions, surface coverage and crystal size. This study revealed that surface coverage, crystal shape and size can be controlled by manipulating operating conditions. Materials science ; Electrosynthesis ; Chemical engineering ; Porosity ; Electrochemistry ; Inorganic chemistry ; Chemistry ; Electrode ; Composite material ; Physical chemistry Conducting polymers and applications ; Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors
Authors: Fadlina Aulia | Hiroaki Matsuba | Shoya Adachi | Takumi Yamada | Ikuhiko Nakase | Teruki Nii | Takeshi Mori | Yoshiki Katayama | Akihiro Kishimura
Source: Journal of Materials Chemistry B (article, 2024-01-01)
Field: Materials Science — Biomaterials

Effective design of PEGylated polyion complex (PIC) nanoparticles for enhancing PIC internalisation in cells utilising block copolymer combinations with mismatched ionic chain lengths In nanomedicine, PEGylation of nanomaterials poses a dilemma since it inhibits their interaction with target cells and enables their retention in target tissues despite its biocompatibility and nonspecific internalisation suppression. PEGylated polypeptide-based polyion complexes (PICs) are fabricated <i>via</i> the self-assembly of PEGylated aniomers and homocatiomers based on electrostatic interactions. We propose that various parameters like block copolymer design and PIC domain characteristics can enhance the cell-PEGylated PIC interactions. Remarkably, the properties of the PIC domain were tuned by the matched/mismatched ionomer chain lengths, PIC domain crosslinking degree, chemical modification of cationic species after crosslinking, PIC morphologies (vesicles/micelles) and polyethylene glycol (PEG) chain lengths. Cellular internalisation of the prepared PICs was evaluated using HeLa cells. Consequently, mismatched ionomer chain lengths and vesicle morphology enhanced cell-PIC interactions, and the states of ion pairing, particularly cationic residues, affected the internalisation behaviours of PICs <i>via</i> acetylation or guanidinylation of amino groups on catiomers. This treatment attenuated the cell-PIC interactions, possibly because of reduced interaction of PICs with negatively charged species on the cell-surface, glycosaminoglycans. Moreover, morphology and PEG length were correlated with PIC internalisation, in which PICs with longer and denser PEG were internalised less effectively. Cell line dependency was tested using RAW 264.7 macrophage cells; PIC recognition could be maintained after capping amino groups on catiomers, indicating that the remaining anionic groups were still effectively recognised by the scavenger receptors of macrophages. Our strategy for tuning the physicochemical properties of the PEGylated PIC nanocarriers is promising for overcoming the PEG issue. Copolymer ; Materials science ; Ionic bonding ; Nanoparticle ; Chain (unit) ; Block (permutation group theory) ; PEG ratio ; Chemical engineering ; Ionic liquid ; Nanotechnology ; Polymer ; Ion ; Chemistry ; Catalysis ; Composite material ; Organic chemistry ; Physics ; Mathematics ; Combinatorics ; Engineering Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Advanced Polymer Synthesis and Characterization
Authors: Zhennan Kou | Dmitry Tolmachev | Maisa Vuorte | Maria Sammalkorpi
Source: Cellulose (article, 2024-03-30)
Field: Materials Science — Biomaterials

Interactions of NaCl with cellulose I$$\beta$$ crystal surfaces and the effect on cellulose hydration: a molecular dynamics study Abstract Crystalline nanocellulose is widely used for example, in the paper-making and food industries, as support matrix material or reinforcement of polymer materials, but also in drug carrier and nanomedicine applications. Interestingly, aqueous solutions of cellulose are extremely sensitive to small amounts of added salt yet mere considerations of charge screening leave open questions regarding the mechanisms, especially for unmodified cellulose in aqueous solutions. Here, we map NaCl ion distributions and the effect of added NaCl salt on the hydration of I $$\beta$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>β</mml:mi> </mml:math> cellulose nanocrystal (CNC) surfaces by atomistic detail molecular dynamics simulations with explicit water solvent. The simulations reveal the dependency of the hydration layers of the six surfaces of CNCs on the ions, as well as NaCl ion binding sites, and preferences in terms of binding free energy for the ions near CNC surfaces at different NaCl concentrations. We discuss the modelling results against our prior rheology characterization of cellulose solutions. Together, the results indicate that the high sensitivity of cellulose aqueous solutions to added salt rises from the ions near the surface changing locally the ordering and structure of the hydration layers of the CNC surfaces. The revealed mechanism of salt-induced viscosity changes in cellulose aqueous solutions allows advanced design of gelling CNC systems for various end uses and may also guide tuning cellulose interactions by different solvent environments. Cellulose ; Molecular dynamics ; Chemical engineering ; Crystal (programming language) ; Chemistry ; BETA (programming language) ; Dynamics (music) ; Chemical physics ; Materials science ; Organic chemistry ; Computational chemistry ; Physics ; Computer science ; Engineering Advanced Cellulose Research Studies
Authors: A.Yu. Sidorenko | Tatiana V. Khalimonyuk | Yulia M. Kurban | Irina V. Ilyina | Николай С. Ли-Жуланов | Оксана С. Патрушева | Atte Aho | Ivo Heinmaa | Константин П. Волчо | Нариман Ф. Салахутдинов | Dmitry Yu. Murzin | В. Е. Агабеков
Source: Applied Catalysis A General (article, 2024-12-09)
Field: Chemistry — Organic Chemistry

Catalytic synthesis of heterocyclic compounds with a cineole moiety based on α-pinene Cineole is a natural compound that is used in traditional medicine and pharmaceuticals. This work describes for the first time the selective catalytic synthesis of heterocyclic compounds with a cineole fragment by condensation of 8-hydroxy-6-hydroxymethyllimonene (α-pinene based platform molecules) with thiophene-2-carbaldehyde. Acid-modified halloysite nanotubes and commercial montmorillonites K-10 and K-30 were used as heterogeneous catalysts and compared with the traditional ones. The materials were characterized by SEM, EDX, N 2 adsorption-desorption, MAS NMR, and FTIR with pyridine methods. Selectivity to the product with the 1,8-cineole moiety increased slightly with increasing solids acidity, reaching 77% on K-10, which was the same as in the presence of BF 3 ·Et 2 O. Over strong Brønsted acid (Amberlyst-15), mainly intramolecular cyclization of the diol occurred. Formation of the product with the 1,4-cineole fragment was more pronounced at high initial reagents concentrations, or when water was added, since it is formed through another intermediate containing two hydroxy groups. The reaction mechanism and pathways are discussed using both experimental data and DFT calculations. The use of a catalytic system based on resistant to leaching montmorillonite K-10 in methylene chloride allowed generation of the products with a 1,8-cineole moiety with selectivity up to 96% depending on the aldehyde. • Catalytic synthesis of novel heterocyclic compounds with a 1,8-cineole fragment from α-pinene based platform molecule on aluminosilicate catalysts • Montmorillonite with moderate acidity (104 μmol/g) as the most suitable catalyst with selectivity up to 77% • Selectivity increases with decreasing initial concentration of reagents or water content reaching 85.5% • Formation of the product with the 1,4-cineole moiety through an intermediate containing two hydroxy groups • The mechanism and pathways were discussed based on experimental work and DFT calculations Chemistry ; Moiety ; Catalysis ; Pinene ; Organic chemistry ; Combinatorial chemistry ; Stereochemistry Asymmetric Synthesis and Catalysis ; Oxidative Organic Chemistry Reactions ; Marine Sponges and Natural Products
Authors: Lei Jin | Ya Xie | Cunsheng Lin | Sheng Han | Da Shi | Han Yu
Source: ChemistrySelect (article, 2024-03-07)
Field: Chemistry — Organic Chemistry

A Simple and Efficient Method for the Nickel‐Catalyzed Synthesis of Azines from Aldehydes and Hydrazines Abstract Azines are organic molecules with a C=N−N=C functional range of applications. But the conventional azines synthesis process requires a high reaction temperature and long reaction time combined with complex reaction facilities, so the synthesis process needs to be further improved in terms of economic efficiency and process simplification. Here, we demonstrate a structurally well‐defined inorganic ligand Ni compound, (NH 4 ) 4 [NiMo 6 O 18 (OH) 6 ](Ni‐POMs). The catalysts show good activity towards the reaction of carbonyl compounds, and the corresponding products can be obtained in yields up to about 90 %. In this condition, the majority of the aldehydes (aromatic and aliphatic) can be reacted, and the products are obtained in high yields. Density functional theory (DFT) looked into the process by which benzaldehyde and hydrazine hydrate reacted on the surface of Ni‐POMs. It was calculated that the whole reaction goes through two stages and the activation energy of the whole reaction is −6.72 kcal/mol. Thus, from experiment to calculation, a complete structure of the catalytic reaction cycle has been constructed. Simple (philosophy) ; Catalysis ; Nickel ; Combinatorial chemistry ; Chemistry ; Computational chemistry ; Organic chemistry ; Philosophy Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions ; Synthesis and Catalytic Reactions
Authors: Ali Dhaini | Jérôme Ollivier | Nicolas Le Yondre | Ali Alaaeddine | Sophie M. Guillaume | Jean‐François Carpentier
Source: Polymer Chemistry (article, 2024-01-01)
Field: Materials Science — Biomaterials

Ring-opening (co)polymerization of chiral seven-membered lactones mediated by achiral yttrium catalysts: insights into the catalyst stereocontrol by mass spectrometry The ROCOP of equimolar mixtures of ( R )-CL n Bu /( S )-CL Me enabled the assessment of the ROP stereocontrol ability of yttrium catalysts through the degree of alternation via detailed mass spectrometric analyses. Yttrium ; Catalysis ; Mass spectrometry ; Polymerization ; Chemistry ; Alternation (linguistics) ; Ring (chemistry) ; Polymer chemistry ; Organic chemistry ; Chromatography ; Polymer biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Advanced Polymer Synthesis and Characterization
Authors: Anna Laura Sanna | Simone Acca | Enrico Podda | Antonello Mascia | Anna Pintus | M. Carla Aragoni | Vito Lippolis | Pier Carlo Ricci | Piero Cosseddu | Massimiliano Arca | Giuseppe Sforazzini
Source: Journal of Materials Chemistry C (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unveiling the significance of adduct formation between thiocarbonyl Lewis donors and diiodine for the structural organization of rhodanine-based small molecule semiconductors Rhodanine vinyl bithiophene was reacted with molecular iodine to give a 1 : 1 stoichiometric charge-transfer adduct whose crystals, structurally and spectroscopically characterized, exhibited remarkable stability and enhanced conductivity. Rhodanine ; Adduct ; Molecule ; Materials science ; Stoichiometry ; Conductivity ; Semiconductor ; Polymer chemistry ; Photochemistry ; Physical chemistry ; Chemistry ; Organic chemistry Organic and Molecular Conductors Research ; Organic Electronics and Photovoltaics ; Perovskite Materials and Applications
Authors: Qi Quan | Yan Li | Zhefan Zhang | Erik V. Van der Eycken | Lingchao Cai | Liangliang Song
Source: Organic Letters (article, 2024-12-23)
Field: Chemistry — Organic Chemistry

Rh(III)-Catalyzed Double C–H Activation toward Peptide–Benzazepine Conjugates We herein report the efficient synthesis of peptide-benzazepine conjugates from Lys-based peptides and acroleins via Rh(III)-catalyzed double C-H activation. This reaction features mild reaction conditions, broad scope, high atom and step economies, and excellent chemo- and site selectivity. The synthetic utility of this strategy is further demonstrated by scale-up experiments and product derivatizations, including diverse late-stage ligations based on the aldehyde moiety. The preliminary biological activity studies show that peptide-benzazepine conjugates have good antifungal activities toward crop and forest pathogenic fungi. Benzazepine ; Chemistry ; Moiety ; Combinatorial chemistry ; Peptide ; Selectivity ; Conjugate ; Catalysis ; Stereochemistry ; Aldehyde ; Organic chemistry ; Biochemistry Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques
Authors: Esraa Samy Abu Serea | Leixuri B. Berganza | S. Lanceros‐Méndez | Javier Reguera
Source: ACS Applied Nano Materials (article, 2024-08-15)
Field: Chemistry — Organic Chemistry

Cu<sup>2+</sup>–Assisted Synthesis of Ultrasharp and Sub-10 nm Gold Nanostars. Applications in Catalysis, Sensing, and Photothermia Gold nanostars have shown enormous potential as the main enablers of advanced applications ranging from biomedicine to sensing or catalysis. Their unique anisotropic structure featuring sharp spikes that grow from a central core offers enhanced optical capabilities and spectral tunability. Although several synthesis methods yield NSs of different morphologies and sizes up to several hundred nanometers, obtaining small NSs, while maintaining their plasmonic properties in the near-infrared, has proven challenging and elusive. Here, we show that Cu<sup>2+</sup> addition during NS synthesis in polyvinylpyrrolidone/dimethylformamide generates more crystallographic defects and promotes the directional growth, giving rise to NSs with a larger number of much sharper spikes. They are also formed at smaller volumes, enabling the generation of ultrasmall nanostars, with a volume as small as 421 nm<sup>3</sup> (i.e., 9.2 nm of volume-equivalent diameter), while maintaining a plasmon resonance in the near-infrared. To this end, we systematically evaluate the influence of synthesis parameters on the nanostar size and optical characteristics and demonstrate their properties for applications in catalysis, surface-enhanced Raman spectroscopy sensing, and hyperthermia. The ultrasmall nanostars show excellent attributes in all of them, leveraging their small size to enhance properties related to a higher surface-to-volume ratio or colloidal diffusivity. Catalysis ; Materials science ; Nanotechnology ; Chemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications
Authors: Busarakham Ngokpho | Phattanaphong Janphaung | Supinya Nijpanich | Narong Chanlek | Suttipong Wannapaiboon | Theeranun Siritanon | Kamonwad Ngamchuea
Source: Materials Advances (article, 2024-12-11)
Field: Materials Science — Materials Chemistry

Halide-mediated electrochemical modification of copper phthalocyanine for humidity sensing applications A one-step electrochemical halogenation and exfoliation of CuPc yields tunable properties, enabling high-performance flexible humidity sensors. Copper phthalocyanine ; Copper ; Halide ; Electrochemistry ; Halogen ; Phthalocyanine ; Halogenation ; Chemistry ; Exfoliation joint ; Inorganic chemistry ; Materials science ; Organic chemistry ; Nanotechnology ; Electrode ; Optoelectronics ; Physical chemistry ; Alkyl Porphyrin and Phthalocyanine Chemistry ; Gas Sensing Nanomaterials and Sensors ; Transition Metal Oxide Nanomaterials
Authors: Yifeng Jiang | Stuart A. Hayes | Simon F. Bittmann | Antoine Sarracini | Lai Chung Liu | Henrike M. Müller‐Werkmeister | Atsuhiro Miyawaki | Masaki Hada | Shinnosuke Nakano | Ryoya Takahashi | Samiran Banu | Shin‐ya Koshihara | Kazuyuki Takahashi | T. Ishikawa | R. J. Dwayne Miller
Source: Nature Communications (article, 2024-06-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Direct observation of photoinduced sequential spin transition in a halogen-bonded hybrid system by complementary ultrafast optical and electron probes A detailed understanding of the ultrafast dynamics of halogen-bonded materials is desired for designing supramolecular materials and tuning various electronic properties by external stimuli. Here, a prototypical halogen-bonded multifunctional material containing spin crossover (SCO) cations and paramagnetic radical anions is studied as a model system of photo-switchable SCO hybrid systems using ultrafast electron diffraction and two complementary optical spectroscopic techniques. Our results reveal a sequential dynamics from SCO to radical dimer softening, uncovering a key transient intermediate state. In combination with quantum chemistry calculations, we demonstrate the presence of halogen bonds in the low- and high-temperature phases and propose their role during the photoinduced sequential dynamics, underscoring the significance of exploring ultrafast dynamics. Our research highlights the promising utility of halogen bonds in finely tuning functional properties across diverse photoactive multifunctional materials. Ultrashort pulse ; Halogen ; Chemical physics ; Halogen bond ; Materials science ; Supramolecular chemistry ; Spin crossover ; Photochemistry ; Electron ; Nanotechnology ; Chemistry ; Molecule ; Crystallography ; Physics ; Alkyl ; Organic chemistry ; Optics ; Laser Magnetism in coordination complexes ; Advanced Chemical Physics Studies ; Organic and Molecular Conductors Research