jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alexander S. Ovsyannikov | Iuliia V. Strelnikova | Ilya D. Shutilov | Daut R. Islamov | Павел В. Дороватовский | А.Т. Губайдуллин | Artem S. Agarkov | S. Е. Solovieva | И. С. Антипин
Source: Crystals (article, 2023-06-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Series of New Manganese(II) Polynuclear Complexes Based on Nitrothiacalix[4]arenes: The Study of Interplay between Macrocycle Platform Flexibility and Structural Diversity of Coordination Compounds Four new manganese(II) complexes, based on dinitro and tetranitrothiacalix[4]arenes, were synthesized and characterized from structural points of view in the crystalline phase. It was revealed that thiacalix[4]arenes decorated with two and four electron withdrawing groups, when combined with MnCl2, afforded the formation of similar tetranuclear complexes 1 and 2a with two non-equivalent metal ions and a rhombic geometry of the metallic cluster core. The distortion of the coordination sphere of metal cations within the obtained complexes was found to be dependent on the number of nitro groups located at the upper rim of the macrocyclic backbone, adopted in cone conformation. The tetranuclear complex 2b of a different type, displaying the formation of a dinuclear cluster core, crystallized in a non-centrosymmetric space group was obtained, when tetranitrothiacalix[4]arene, adopted in a partial cone conformation, was involved in coordination with manganese(II) cations. The switching of coordination behavior for the macrocyclic ligand in 2b was achieved due to the presence of upper-rim-disposed electron-withdrawing nitro groups, increasing the flexibility of the macrocyclic backbone by breaking the H-bonding between the OH phenolate moieties within the ligand structure. Finally, the use of 2,2′-bipyridine as an auxiliary ligand in coordination with tetranitrothiacalix[4]arene and manganese(II) cations led to the third type complex formation 3, where the macrocycle platform adopted in a 1.2-alternate conformation. Chemistry ; Manganese ; Ligand (biochemistry) ; Crystallography ; Metal ; Stereochemistry ; Coordination sphere ; Nitro ; Crystal structure ; Organic chemistry ; Receptor Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Lanthanide and Transition Metal Complexes
Authors: Takashi J. Yokokura | Chao Duan | Erika A. Ding | Sanjay Kumar | Rui Wang
Source: Biomacromolecules (article, 2023-12-05)
Field: Materials Science — Surfaces, Coatings and Films

Effects of Ionic Strength on the Morphology, Scattering, and Mechanical Response of Neurofilament-Derived Protein Brushes Protein brushes not only play a key role in the functionality of neurofilaments but also have wide applications in biomedical materials. Here, we investigate the effect of ionic strength on the morphology of protein brushes using continuous-space self-consistent field theory. A coarse-grained multiblock charged macromolecular model is developed to capture the chemical identity of amino acid sequences. For neurofilament heavy (NFH) brushes at pH 2.4, we predict three morphological regimes: swollen brushes, condensed brushes, and coexisting brushes, which consist of both a dense inner layer and a diffuse outer layer. The brush height predicted by our theory is in good agreement with the experimental data for a wide range of ionic strengths. The dramatic height decrease is a result of the electrostatic screening-induced transition from the overlapping state to the isolated state of the coexisting brushes. We also studied the evolution of the scattering and mechanical responses accompanying the morphological change. The oscillation in the reflectivity spectra characterizes the existence and microstructure of the inner condensed layer, whereas the shoulder in the force spectra signifies a swollen morphology. Ionic strength ; Neurofilament ; Morphology (biology) ; Scattering ; Chemical physics ; Confined space ; Chemistry ; Macromolecule ; Electrostatics ; Ionic bonding ; Materials science ; Optics ; Physical chemistry ; Aqueous solution ; Physics ; Ion ; Organic chemistry Polymer Surface Interaction Studies ; Skin and Cellular Biology Research ; Microfluidic and Bio-sensing Technologies
Authors: Ricardo Ruvalcaba | J. Guerrero-Sánchez | Noboru Takeuchi | Francisco Zaera
Source: Chemistry (article, 2023-03-03)
Field: Materials Science — Materials Chemistry

Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study The adsorption of crotonaldehyde on Cu-Pt alloy surfaces was characterized by density functional theory (DFT). Two surfaces were considered: Cu2Pt/Cu(111) and Cu3Pt/Cu(111). It was determined that the presence of Pt on the surface, even when isolated as single atoms fully surrounded by Cu, provides additional stability for the adsorbates, increasing the magnitude of the adsorption energy by as much as 40 kJ/mol. The preferred bonding on both surfaces is via multiple coordination, with the most stable configuration being a cis arrangement with di-σ bonding of the C=O bond across a Cu–Cu bridge and an additional π bonding to a Pt atom. The fact that Pt significantly affects the adsorption of unsaturated aldehydes such as crotonaldehyde explains why the kinetics of their hydrogenation using single-atom alloy (SAA) catalysts vary with alloy composition, as we previously reported, and brings into question the simple model in which the role of Pt is only to promote the dissociation of H2. Crotonaldehyde ; Adsorption ; Alloy ; Density functional theory ; Dissociation (chemistry) ; Chemistry ; Atom (system on chip) ; Catalysis ; Physical chemistry ; Computational chemistry ; Materials science ; Crystallography ; Chemical physics ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysts for Methane Reforming
Authors: Salla Hiltunen | Janak Sapkota | Eleni Ioannou | Majid Haddad Momeni | Emma R. Master | Matti Ristolainen
Source: Cellulose (article, 2023-12-13)
Field: Materials Science — Biomaterials

Comparative assessment of chemical and biochemical approaches for the activation of lignocellulosic materials and emerging opportunities for expansin-related proteins Abstract Cellulose activation is a necessary step in many industrial processes including production of cellulose derivatives, regenerated cellulose, biofuels and biochemicals. Expansins and expansin-related proteins have been shown to disrupt the fibrillar aggregation and loosen the structure of lignocellulosic materials but typically lack lytic activity. Therefore, they offer a new but rather unexploited possibility for biomass to obtain better accessibility and reactivity. From an applied perspective, expansin-related proteins have been investigated for their potential to promote enzymatic hydrolysis of cellulosic substrates for the purpose of producing biofuels. The aim of this review is to compare conventional and emerging technologies relevant to cellulose activation, and critically evaluate the potential of expansin-related proteins for this purpose. As part of this assessment, methods to evaluate the action of expansin-related proteins on cellulosic substrates are summarized, and reported impacts are discussed in relation to source of the cellulosic substrate and treatment conditions. An outlook on prospective applications of expansin-related proteins is presented. Expansin ; Cellulosic ethanol ; Cellulose ; Biomass (ecology) ; Cellulase ; Lignocellulosic biomass ; Chemistry ; Biochemical engineering ; Biochemistry ; Biology ; Engineering ; Agronomy Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Polysaccharides and Plant Cell Walls
Authors: Zhi Chen | Yinghao Xie | Heng Wang | Xiujun Yu | Xiaopeng Li
Source: Chinese Journal of Chemistry (article, 2023-06-20)
Field: Chemistry — Inorganic Chemistry

Effects of Metal Cations and Counter Anions on the Structural Stability of <scp>Isoquinoline‐Based Metallo‐Supramolecular</scp> Cages Comprehensive Summary Metallo‐supramolecular architectures that are constructed by coordination‐driven self‐assembly have received tremendous attention on account of their diverse yet molecular‐level precise structures and broad applications. Of particular, metal cations and counter anions are fundamentally important in terms of self‐assembly, characterization and property; however, their effects on the structural stabilities of metallo‐supramolecular architectures have seldom been investigated. To address this issue, herein, a series of octahedral metallo‐cages that are capable of tolerating with five metal cations (Pd 2+ , Cu 2+ , Ni 2+ , Co 2+ and Zn 2+ ), and five counter anions (ClO 4 – , OTf – , BF 4 – , NTf 2 – and NO 3 – ) are constructed by the coordination‐driven self‐assembly of a well‐designed tritopic isoquinoline‐based ligand with corresponding metal salts. Structural stability studies show that metal cations and counter anions play a critical role in the stability of the resulting cages depending on their coordination abilities and stacking manners. This work provides deep insights in the ever‐diversifying field of metallo‐supramolecular chemistry, and will enable us to design more sophisticated assembled structure with desired function. Supramolecular chemistry ; Chemistry ; Stacking ; Isoquinoline ; Metal ; Octahedron ; Ligand (biochemistry) ; Crystallography ; Coordination complex ; Nanotechnology ; Combinatorial chemistry ; Stereochemistry ; Crystal structure ; Organic chemistry ; Receptor Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection
Authors: Jiadong Tang | Yibo Cheng | Muhua Ding | Chen Wang
Source: ChemPlusChem (review, 2023-10-03)
Field: Materials Science — Biomaterials

Bio‐Inspired Far‐From‐Equilibrium Hydrogels: Design Principles and Applications Inspired from dynamic living systems that operate under out-of-equilibrium conditions in biology, developing supramolecular hydrogels with self-regulating and autonomously dynamic properties to further advance adaptive hydrogels with life-like behavior is important. This review presents recent progress of bio-inspired supramolecular hydrogels out-of-equilibrium. The principle of out-of-equilibrium self-assembly for creating bio-inspired hydrogels is discussed. Various design strategies have been identified, such as chemical-driven reaction cycles with feedback control and physically oscillatory systems. These strategies can be coupled with hydrogels to achieve temporal and spatial control over structural and mechanical properties as well as programmable lifetime. These studies open up huge opportunities for potential applications, such as fluidic guidance, information storage, drug delivery, actuators and more. Finally, we address the challenges ahead of us in the coming years, and future possibilities and prospects are identified. Self-healing hydrogels ; Supramolecular chemistry ; Nanotechnology ; Actuator ; Computer science ; Design elements and principles ; Drug delivery ; Biomimetics ; Fluidics ; Biochemical engineering ; Materials science ; Engineering ; Chemistry ; Artificial intelligence ; Chemical engineering Supramolecular Self-Assembly in Materials ; Advanced Materials and Mechanics ; Micro and Nano Robotics
Authors: Weiwen Zhuang | Yujian Liu | Ziqi Deng | Yu Guo | Philip C. Y. Chow | David Lee Phillips | Wei Jiang | Zhaohui Wang | Junzhi Liu
Source: Precision Chemistry (article, 2023-12-18)
Field: Chemistry — Organic Chemistry

Synthesis, Structures, and Chiroptical Properties of NBN-Doped Helicenes with Boron Atoms in the Inner Rims The precise synthesis of helicenes with topologically defined length and specific heteroatomic perturbation in the screw-like conjugated skeletons plays an emerging role in the manipulation of chiral materials. Facile, selective, and programmable routes to helicenes or heterohelicenes are highly desirable yet challenging for structure-chiroptical property relationship studies. Herein, we report the synthesis and characterization of NBN-doped helicenes with boron atoms in the inner rims, enabled by the highly regioselective one-pot borylation of rationally designed precursors with, namely, fold-in or pan-out manner. The incorporation of nonbonded boron and nitrogen atoms resulted in narrow-band emission and improved optical properties for the single-stranded carbon helix. In addition, numbers and arrangement modes of fused six-membered rings have distinct effects on configurational stability and chiroptical properties, revealing that <b>BN-[6]H</b> with strong circular dichroism is a promising candidate for chiral sensors. The combination of experimental and theoretical studies on these helical structures might provide insights into the design of helically chiral small-molecule-based sensors or emitters. Circular dichroism ; Boron ; Materials science ; Molecule ; Conjugated system ; Helicene ; Doping ; Crystallography ; Nanotechnology ; Combinatorial chemistry ; Chemical physics ; Chemistry ; Polymer ; Optoelectronics ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Advanced NMR Techniques and Applications ; Organoboron and organosilicon chemistry
Authors: Elena Romero‐Ben | Ma Carmen Castillejos | Cristian Rosales-Barrios | María Expósito | Pilar Ruda | Paula M. Castillo | Stefania Nardecchia | Juan de Vicente | Noureddine Khiar
Source: Journal of Materials Chemistry B (article, 2023-01-01)
Field: Materials Science — Biomaterials

Divergent approach to nanoscale glycomicelles and photo-responsive supramolecular glycogels. Implications for drug delivery and photoswitching lectin affinity The field of stimuli-responsive supramolecular biomaterials has rapidly advanced in recent years, with potential applications in diverse areas such as cancer theranostics, tissue engineering, and catalysis. However, designing molecular materials that exhibit predetermined hierarchical self-assembly to control the size, morphology, surface chemistry, and responsiveness of the final nanostructures remains a significant challenge. In this study, we present a divergent synthetic approach for the fabrication of spherical micelles and functional 1D-glyconanotube-based photoresponsive gels from structurally related diazobenzene/diacetylene glycolipids. The resulting nanostructures were characterized using NMR, TEM, and SEM, confirming the formation of spherical and tubular nanostructures in both the gel and solution states. Upon UV irradiation, a reversible gel-sol transition was observed, resulting from the photoswitching of the azobenzene unit from the stretched <i>trans</i> form to the compact, metastable <i>cis</i> form. Our gels were shown to enable spatio-temporal control of the adhesion and release of the lectin Concanavalin A, demonstrating potential use as regenerable biomaterials to fight against infections with toxins and pathogens. Additionally, our micelles and gels were evaluated as nanocontainers for loading and controlled release of hydrophobic dyes and antitumoural agents, suggesting their possible use as smart theranostic drug delivery systems. Supramolecular chemistry ; Nanotechnology ; Drug delivery ; Lectin ; Materials science ; Nanoscopic scale ; Biophysics ; Chemistry ; Biochemistry ; Organic chemistry ; Molecule ; Biology Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Photochromic and Fluorescence Chemistry
Authors: Dénes Szepesi Kovács | Balázs Chiovini | Dalma Müller | Estilla Zsófia Tóth | Anna Fülöp | Péter Ábrányi‐Balogh | Lúcia Wittner | György Várady | Ödön Farkas | Gábor Turczel | Gergely Katona | Balázs Győrffy | György M. Keserű | Zoltán Mucsi | Balázs Rózsa | Ervin Kovács
Source: ACS Omega (article, 2023-06-14)
Field: Chemistry — Organic Chemistry

Synthesis and Application of Two-Photon Active Fluorescent Rhodol Dyes for Antibody Conjugation and <i>In Vitro</i> Cell Imaging A novel family of julolidine-containing fluorescent rhodols equipped with a wide variety of substituents was synthesized in a versatile two-step process. The prepared compounds were fully characterized and exhibited excellent fluorescence properties for microscopy imaging. The best candidate was conjugated to the therapeutic antibody trastuzumab through a copper-free strain-promoted azide-alkyne click reaction. The rhodol-labeled antibody was successfully applied for <i>in vitro</i> confocal and two-photon microscopy imaging of Her2+ cells. Fluorescence ; Two-photon excitation microscopy ; In vitro ; Click chemistry ; Fluorescence microscope ; Chemistry ; Conjugated system ; Confocal microscopy ; Confocal ; Fluorescence-lifetime imaging microscopy ; Biophysics ; Microscopy ; Alkyne ; Photochemistry ; Combinatorial chemistry ; Biochemistry ; Organic chemistry ; Pathology ; Optics ; Biology ; Cell biology ; Catalysis Click Chemistry and Applications ; Monoclonal and Polyclonal Antibodies Research ; Chemical Synthesis and Analysis
Authors: Nathalie Wauteraerts | Min Tu | Nicolas Chanut | Sabina Rodríguez‐Hermida | Jesús Gándara-Loe | Rob Ameloot
Source: Dalton Transactions (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Vapor-assisted synthesis of the MOF-74 metal–organic framework family from zinc, cobalt, and magnesium oxides In this work, we investigate the vapor-assisted synthesis of the metal-organic framework MOF-74 starting from three metal oxides (ZnO, CoO, and MgO). Depending on the nature of the added vapor (H<sub>2</sub>O, DMF, DMSO), the metal oxide, and the temperature, the outcome of the reaction can be directed towards the desired porous phase. <i>Ex situ</i> and <i>in situ</i> XRD measurements reveal the formation of an intermediate phase during the reaction of MgO with H<sub>4</sub>dobdc, while the MOF-74 phase forms directly for ZnO and CoO. The reduced CO<sub>2</sub> uptake of the resulting materials compared to solvothermally prepared MOFs might be offset by the convenience of the presented route and the promise of a high space time yield. Metal-organic framework ; Zinc ; Cobalt ; Materials science ; Metal ; Magnesium ; Yield (engineering) ; Porosity ; In situ ; Chemical engineering ; Phase (matter) ; Oxide ; Inorganic chemistry ; Chemistry ; Organic chemistry ; Metallurgy ; Adsorption ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Covalent Organic Framework Applications
Authors: Laurent Lermusiaux | Lucien Roach | Moncef Lehtihet | Marie Plissonneau | Laure Bertry | Valérie Buissette | Thierry Le Mercier | Étienne Duguet | Glenna L. Drisko | Jacques Leng | Mona Tréguer‐Delapierre
Source: Nanomaterials (article, 2023-02-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Silver Nanoshells with Optimized Infrared Optical Response: Synthesis for Thin-Shell Formation, and Optical/Thermal Properties after Embedding in Polymeric Films We describe a new approach to making ultrathin Ag nanoshells with a higher level of extinction in the infrared than in the visible. The combination of near-infrared active ultrathin nanoshells with their isotropic optical properties is of interest for energy-saving applications. For such applications, the morphology must be precisely controlled, since the optical response is sensitive to nanometer-scale variations. To achieve this precision, we use a multi-step, reproducible, colloidal chemical synthesis. It includes the reduction of Tollens' reactant onto Sn<sup>2+</sup>-sensitized silica particles, followed by silver-nitrate reduction by formaldehyde and ammonia. The smooth shells are about 10 nm thick, on average, and have different morphologies: continuous, percolated, and patchy, depending on the quantity of the silver nitrate used. The shell-formation mechanism, studied by optical spectroscopy and high-resolution microscopy, seems to consist of two steps: the formation of very thin and flat patches, followed by their guided regrowth around the silica particle, which is favored by a high reaction rate. The optical and thermal properties of the core-shell particles, embedded in a transparent poly(vinylpyrrolidone) film on a glass substrate, were also investigated. We found that the Ag-nanoshell films can convert 30% of the power of incident near-infrared light into heat, making them very suitable in window glazing for radiative screening from solar light. Nanoshell ; Materials science ; Infrared ; Chalcogenide ; Optoelectronics ; Nanotechnology ; Nanoparticle ; Chemical engineering ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Photonic Crystals and Applications ; Nanomaterials and Printing Technologies
Authors: Christopher Wittmann | Orsolya Dömötör | Irina Kuznetcova | Gabriella Spengler | Jóhannes Reynisson | Lauren Holder | Gavin J. Miller | Éva A. Enyedy | Ruoli Bai | Ernest Hamel | Vladimir B. Arion
Source: Dalton Transactions (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Indolo[2,3-<i>e</i>]benzazocines and indolo[2,3-<i>f</i>]benzazonines and their copper(<scp>ii</scp>) complexes as microtubule destabilizing agents A series of four indolo[2,3-<i>e</i>]benzazocines HL1-HL4 and two indolo[2,3-<i>f</i>]benzazonines HL5 and HL6, as well as their respective copper(II) complexes 1-6, were synthesized and characterized by <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy, ESI mass spectrometry, single crystal X-ray diffraction (SC-XRD) and combustion analysis (C, H, N). SC-XRD studies of precursors Vd, VIa·0.5MeOH, of ligands HL4 and HL6·DCM, and complexes 2·2DMF, 5·2DMF, 5'·iPrOH·MeOH provided insights into the energetically favored conformations of eight- and nine-membered heterocycles in the four-ring systems. In addition, proton dissociation constants (p<i>K</i><sub>a</sub>) of HL1, HL2 and HL5, complexes 1, 2 and 5, overall stability constants (log <i>β</i>) of 1, 2 and 5 in 30% (v/v) DMSO/H<sub>2</sub>O at 298 K, as well as thermodynamic solubility of HL1-HL6 and 1-6 in aqueous solution at pH 7.4 were determined by UV-vis spectroscopy. All compounds were tested for antiproliferative activity against Colo320, Colo205 and MCF-7 cell lines and showed IC<sub>50</sub> values in the low micromolar to sub-micromolar concentration range, while some of them (HL1, HL5 and HL6, 1, 2 and 6) showed remarkable selectivity towards malignant cell lines. Ethidium bromide displacement studies provided evidence that DNA is not the primary target for these drugs. Rather, inhibition of tubulin assembly is likely the underlying mechanism responsible for their antiproliferative activity. Tubulin disassembly experiments showed that HL1 and 1 are effective microtubule destabilizing agents binding to the colchicine site. This was also confirmed by molecular modelling investigations. To the best of our knowledge, complex 1 is the first reported transition metal complex to effectively bind to the tubulin-colchicine pocket. Copper ; Chemistry ; Microtubule ; Stereochemistry ; Medicinal chemistry ; Crystallography ; Biology ; Organic chemistry ; Cell biology Catalytic C–H Functionalization Methods ; Axial and Atropisomeric Chirality Synthesis ; Synthesis and bioactivity of alkaloids