jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ankur Patel | Debes Ray | Paresh Parekh | Ketan Kuperkar | Bhavesh Bharatiya | Vinod K. Aswal | Pratap Bahadur | Vijay Patel
Source: Journal of Molecular Liquids (article, 2023-03-28)
Field: Chemistry — Organic Chemistry

Self-assembly modulation in star block copolymers by amphiphilic diol: A scattering insight Micelle ; Copolymer ; Diol ; Amphiphile ; Neutron scattering ; Ethylene oxide ; Dynamic light scattering ; Scattering ; Chemistry ; Viscosity ; Vesicle ; Cloud point ; Materials science ; Chemical engineering ; Polymer chemistry ; Nanotechnology ; Membrane ; Organic chemistry ; Optics ; Physics ; Nanoparticle ; Composite material ; Polymer ; Aqueous solution Surfactants and Colloidal Systems ; Advanced Polymer Synthesis and Characterization ; Photochemistry and Electron Transfer Studies
Authors: Shuai‐Liang Yang | Xiang Zhang | Qing Wang | Chao Wu | Haiming Liu | Dongmei Jiang | Roy Lavendomme | Dawei Zhang | En‐Qing Gao
Source: JACS Au (article, 2023-07-28)
Field: Chemistry — Inorganic Chemistry

Confinement inside MOFs Enables Guest-Modulated Spin Crossover of Otherwise Low-Spin Coordination Cages Confinement of discrete coordination cages within nanoporous lattices is an intriguing strategy to gain unusual properties and functions. We demonstrate here that the confinement of coordination cages within metal-organic frameworks (MOFs) allows the spin state of the cages to be regulated through multilevel host-guest interactions. In particular, the confined in situ self-assembly of an anionic Fe<sup>II</sup><sub>4</sub>L<sub>6</sub> nanocage within the mesoporous cationic framework of MIL-101 leads to the ionic MOF with an unusual hierarchical host-guest structure. While the nanocage in solution and in the solid state has been known to be invariantly diamagnetic with low-spin Fe<sup>II</sup>, Fe<sup>II</sup><sub>4</sub>L<sub>6</sub>@MIL-101 exhibits spin-crossover (SCO) behavior in response to temperature and release/uptake of water guest within the MOF. The distinct color change concomitant with water-induced SCO enables the use of the material for highly selective colorimetric sensing of humidity. Moreover, the spin state and the SCO behavior can be modulated also by inclusion of a guest into the hydrophobic cavity of the confined cage. This is an essential demonstration of the phenomenon that the confinement within porous solids enables an SCO-inactive cage to show modulable SCO behaviors, opening perspectives for developing functional supramolecular materials through hierarchical host-guest structures. Spin crossover ; Nanocages ; Supramolecular chemistry ; Chemical physics ; Metal-organic framework ; Ionic bonding ; Materials science ; Nanotechnology ; Mesoporous material ; Spin states ; Chemistry ; Crystallography ; Adsorption ; Crystal structure ; Inorganic chemistry ; Physical chemistry ; Ion Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Supramolecular Chemistry and Complexes
Authors: Alina Ibanescu | Dragos-Ioan Olariu | Doina Lutic | Vasile Hulea | Brînduşa Drăgoi
Source: ACS Omega (article, 2023-07-12)
Field: Materials Science — Materials Chemistry

Engineering the Morphostructural Properties and Drug Loading Degree of Organic–Inorganic Fluorouracil–MgAl LDH Nanohybrids by Rational Control of Hydrothermal Treatment Layered double hydroxides (LDHs) or hydrotalcite-like compounds have attracted great attention for the delivery of anticancer drugs due to their 2D structure, exhibiting a high surface-to-volume ratio and a high chemical versatility. The drug is protected between the layers from which it is slowly released, thus increasing the therapeutic effect and minimizing the side effects associated to nonspecific targeting. This work aimed to design LDHs with Mg and Al (molar ratio of 2/1) in brucite-like layers, which retained fluorouracil (5-FU; 5-FU/Al = 1, molar ratio) in the interlayer gallery as the layers grow during the co-precipitation step of the synthesis. To rationally control the physicochemical properties, particularly the size of the crystallites, the aging step following the co-precipitation was performed under carefully controlled conditions by changing the time and temperature (i.e., 25 °C for 16 h, 100 °C for 16 h, and 120 °C for 24 h). The results revealed the achievement of the control of the size of the crystals, which are gathered in three different agglomeration systems, from tight to loose, as well as the loading degree of the drug in the final organic-inorganic hybrid nanomaterials. The role played by the factors and parameters affecting the drug-controlled release was highlighted by assessing the release behavior of 5-FU by changing the pH, solid mass/volume ratio, and ionic strength. The results showed a pH-dependent behavior but not necessarily in a direct proportionality. After a certain limit, the mass of the solid diminishes the rate of release, whereas the ionic strength is essential for the payload discharge. Hydrothermal circulation ; Degree (music) ; Materials science ; Hydrothermal synthesis ; Chemical engineering ; Engineering ; Physics Layered Double Hydroxides Synthesis and Applications ; Inorganic Chemistry and Materials ; Magnesium Oxide Properties and Applications
Authors: Michael Arkas | Κωνσταντίνος Γιαννακόπουλος | Evangelos P. Favvas | Sergios K. Papageorgiou | George V. Theodorakopoulos | Artemis Giannoulatou | M. Vardavoulias | Dimitrios A. Giannakoudakis | Konstantinos S. Triantafyllidis | Efthalia Georgiou | Ioannis Pashalidis
Source: Nanomaterials (article, 2023-06-02)
Field: Chemistry — Inorganic Chemistry

Comparative Study of the U(VI) Adsorption by Hybrid Silica-Hyperbranched Poly(ethylene imine) Nanoparticles and Xerogels Two different silica conformations (xerogels and nanoparticles), both formed by the mediation of dendritic poly (ethylene imine), were tested at low pHs for problematic uranyl cation sorption. The effect of crucial factors, i.e., temperature, electrostatic forces, adsorbent composition, accessibility of the pollutant to the dendritic cavities, and MW of the organic matrix, was investigated to determine the optimum formulation for water purification under these conditions. This was attained with the aid of UV-visible and FTIR spectroscopy, dynamic light scattering (DLS), ζ-potential, liquid nitrogen (LN<sub>2</sub>) porosimetry, thermogravimetric analysis (TGA), and scanning electron microscopy (SEM). Results highlighted that both adsorbents have extraordinary sorption capacities. Xerogels are cost-effective since they approximate the performance of nanoparticles with much less organic content. Both adsorbents could be used in the form of dispersions. The xerogels, though, are more practicable materials since they may penetrate the pores of a metal or ceramic solid substrate in the form of a precursor gel-forming solution, producing composite purification devices. Thermogravimetric analysis ; Chemical engineering ; Materials science ; Adsorption ; Sorption ; Dynamic light scattering ; Nanoparticle ; Porosimetry ; Fourier transform infrared spectroscopy ; Organic chemistry ; Chemistry ; Nanotechnology ; Porosity ; Composite material Radioactive element chemistry and processing ; Covalent Organic Framework Applications ; Dendrimers and Hyperbranched Polymers
Authors: Radwan Ali | Abdulkareem Hussain Alwan
Source: Future Dental Research (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

Titanium Dioxide Nanoparticles in Dentistry: Multifaceted Applications and Innovations At present, titanium dioxide nanoparticles (TiO2 NPs) find effective application in human consumables, pharmaceuticals, beauty products, cutting-edge healthcare, and dental care due to their non-toxic, non-allergenic, and biocompatible properties when in direct proximity to the human body. These NPs exhibit exceptional versatility in terms of their satisfactory chemical steadiness, cost-effectiveness, potent oxidation characteristics, elevated refractive index, and improved visual appeal. These NPs are produced using traditional techniques (both physical and chemical) as well as modern biological methods (biological, eco-friendly, and derived from biological sources), each carrying its own set of strengths and weaknesses in this current era. The importance of TiO2 NPs in the medical field encompasses applications in drug delivery, cancer treatment, orthopedic implants, biosensors, instruments, and devices. In dentistry, they play a crucial role as biomaterials in items like toothpaste, oral antibacterial solutions, teeth whitening products, and adhesives. Furthermore, TiO2 NPs hold a significant position in various dental specialties. They are utilized in orthodontics for wires and brackets, in endodontics for sealers and obturating materials, in maxillofacial surgeries for implants and bone plates, in prosthodontics for veneers, crowns, bridges, and acrylic resin dentures, and in restorative dentistry for glass ionomer cement (GIC) and composites. Dentistry ; Biocompatible material ; Materials science ; Endodontics ; Restorative dentistry ; Glass ionomer cement ; Titanium dioxide ; Biomedical engineering ; Medicine ; Composite material Advanced Nanomaterials in Catalysis
Authors: Ruiji Li | Bingzhao Mou | Mihoko Yamada | Wei Li | Takuya Nakashima | Tsuyoshi Kawai
Source: Molecules (article, 2023-12-26)
Field: Materials Science — Materials Chemistry

From Visible to Near–Infrared Light–Triggered Photochromism: Negative Photochromism Photochromic compounds, whose key molecular properties can be effectively modulated by light irradiation, have attracted significant attention for their potential applications in various research fields. The restriction of photoisomerization coloration induced by ultraviolet light limits their applications in the biomedical field and some other fields. Negative photochromism, wherein a relatively stable colored isomer transforms to a colorless metastable isomer under low-energy light irradiation, offers advantages in applications within materials science and life science. This review provides a summary of negatively photochromic compounds based on different molecular skeletons. Their corresponding design strategies and photochromic properties are presented to provide practical guidelines for future investigations. Negatively photochromic compounds can effectively expand the range of photochromic switches for future applications, offering unique properties such as responsiveness to visible to near-infrared light. Photochromism ; Photoisomerization ; Photochemistry ; Irradiation ; Spiropyran ; Infrared ; Ultraviolet ; Materials science ; Metastability ; Visible spectrum ; Chemistry ; Nanotechnology ; Isomerization ; Optoelectronics ; Optics ; Catalysis ; Physics ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Supramolecular Self-Assembly in Materials
Authors: Jiajun Xu | Meifen Huang | Liang Jiao | Haijun Pang | Xia Wang | Rui Duan | Qiong Wu
Source: International Journal of Molecular Sciences (article, 2023-05-30)
Field: Chemistry — Spectroscopy

Supramolecular Dimer as High-Performance pH Probe: Study on the Fluorescence Properties of Halogenated Ligands in Rigid Schiff Base Complex The development of high-performance fluorescence probes has been an active area of research. In the present work, two new pH sensors <i>Zn-3,5-Cl-saldmpn</i> and <i>Zn-3,5-Br-saldmpn</i> based on a halogenated Schiff ligand (<i>3,5-Cl-saldmpn</i> = N, N'-(3,3'-dipropyhnethylamine) bis (3,5-chlorosalicylidene)) with linearity and a high signal-to-noise ratio were developed. Analyses revealed an exponential intensification in their fluorescence emission and a discernible chromatic shift upon pH increase from 5.0 to 7.0. The sensors could retain over 95% of their initial signal amplitude after 20 operational cycles, demonstrating excellent stability and reversibility. To elucidate their unique fluorescence response, a non-halogenated analog was introduced for comparison. The structural and optical characterization suggested that the introduction of halogen atoms can create additional interaction pathways between adjacent molecules and enhance the strength of the interaction, which not only improves the signal-to-noise ratio but also forms a long-range interaction process in the formation of the aggregation state, thus enhancing the response range. Meanwhile, the above proposed mechanism was also verified by theoretical calculations. Schiff base ; Supramolecular chemistry ; Dimer ; Fluorescence ; Chemistry ; Biophysics ; Stereochemistry ; Crystallography ; Organic chemistry ; Biology ; Crystal structure ; Optics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes
Authors: Eric C. Moinet | Benjamin M. Wolf | Olivier Tardif | Cäcilia Maichle‐Mößmer | Reiner Anwander
Source: Angewandte Chemie International Edition (article, 2023-02-14)
Field: Chemistry — Organic Chemistry

Divalent Lanthanide Tetraisobutylaluminates: Reactivity and Living Isoprene Polymerization Lanthanide (Ln) tetraisobutylaluminates constitute key components in commercial 1,3-diene polymerization catalysts, and likewise are the homogeneous rare-earth-metal catalysts of prime industrial importance. Discrete divalent rare-earth-metal complexes [Ln(AliBu<sub>4</sub> )<sub>2</sub> ] (Ln=Sm, Eu, Yb) reported here display the first structurally characterized homoleptic metal tetraisobutylaluminates. Treatment of [Ln(AliBu<sub>4</sub> )<sub>2</sub> ] with C<sub>2</sub> Cl<sub>6</sub> gives access to Sm<sup>II</sup> /Sm<sup>III</sup> mixed-valence cluster [Sm<sub>6</sub> Cl<sub>8</sub> (AliBu<sub>4</sub> )<sub>6</sub> ] and the Yb<sup>II</sup> cluster [Yb<sub>4</sub> Cl<sub>4</sub> (AliBu<sub>4</sub> )<sub>4</sub> ], respectively. Reaction with B(C<sub>6</sub> F<sub>5</sub> )<sub>3</sub> leads to hydride abstraction and formation of arene-coordinated hydroborates such as [Sm{HB(C<sub>6</sub> F<sub>5</sub> )<sub>3</sub> }<sub>2</sub> (toluene)<sub>2</sub> ]. Complexes [Ln(AliBu<sub>4</sub> )<sub>2</sub> ] engage in single-component isoprene polymerization, affording high cis-1,4 polyisoprenes with narrow molecular weight distributions. Binary [Yb(AliBu<sub>4</sub> )<sub>2</sub> ]/[HNPhMe<sub>2</sub> ][B(C<sub>6</sub> F<sub>5</sub> )<sub>4</sub> ] fabricates polyisoprene in a perfectly living manner. The catalytically active species are scrutinized by NMR spectroscopy. Lanthanide ; Homoleptic ; Polymerization ; Chemistry ; Isoprene ; Hydride ; Catalysis ; Metal ; Polymer chemistry ; Polymer ; Organic chemistry ; Copolymer Organometallic Complex Synthesis and Catalysis ; Coordination Chemistry and Organometallics ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Kamil Kotrle | Ivan Němec | Antal Péter | Kamila Petrželová | Erik Čižmár | Radovan Herchel
Source: Inorganic Chemistry Frontiers (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

2-Formylphenoxyacetic acid Schiff bases: a promising ligand scaffold for readily available trigonal prismatic Co(<scp>ii</scp>) single-ion magnets A zero-field Co( ii ) single-molecule magnet is reported based on a 2-formylphenoxyacetic acid derivative, and the study is complemented by theoretical calculations, resulting in the formulation of a correlation between the electronic structure and magnetic anisotropy. Magnet ; Ion ; Ligand (biochemistry) ; Chemistry ; Anisotropy ; Trigonal crystal system ; Crystallography ; Trigonal prismatic molecular geometry ; Molecule ; Single-molecule magnet ; Derivative (finance) ; Magnetic anisotropy ; Nuclear magnetic resonance ; Materials science ; Magnetic field ; Magnetization ; Organic chemistry ; Crystal structure ; Physics ; Receptor ; Biochemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Philip Norcott
Source: Journal of the American Chemical Society (article, 2023-04-26)
Field: Chemistry — Spectroscopy

Benzoquinone Enhances Hyperpolarization of Surface Alcohols with Para-Hydrogen The nuclear singlet state of H<sub>2</sub>, para-hydrogen, can be used to increase the measurable signal-to-noise for magnetic resonance techniques─a form of hyperpolarization. Transfer of this polarization from para-hydrogen to alcohols through surface interactions rather than formal hydrogenation has only been demonstrated on heterogeneous catalysts tailored to minimize loss of spin order. Here, we find that a common platinum-on-carbon catalyst is capable of this interaction and that the addition of a benzoquinone significantly increases the signal output of hyperpolarized methanol or water. Chemistry ; Hyperpolarization (physics) ; Spin isomers of hydrogen ; Catalysis ; Polarization (electrochemistry) ; Photochemistry ; Benzoquinone ; Platinum ; Hydrogen ; Singlet state ; Methanol ; Nuclear magnetic resonance spectroscopy ; Stereochemistry ; Organic chemistry ; Physical chemistry ; Atomic physics ; Excited state Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; Electron Spin Resonance Studies
Authors: Mugashini Vasudevan | Veeradasan Perumal | Pandian Bothi Raja | Mohamad Nasir Mohamad Ibrahim | Hooi Ling Lee | Subash C.B. Gopinath | Mark Ovinis | Saravanan Karuppanan | Phaik Ching Ang | Natarajan Arumugam | Raju Suresh Kumar
Source: International Journal of Biological Macromolecules (article, 2023-09-07)
Field: Materials Science — Materials Chemistry

A quadruplet 3-D laser scribed graphene/MoS2, functionalised N2-doped graphene quantum dots and lignin-based Ag-nanoparticles for biosensing Graphene ; Quantum dot ; Biosensor ; Nanoparticle ; Materials science ; Doping ; Nanotechnology ; Lignin ; Laser ; Optoelectronics ; Chemistry ; Optics ; Organic chemistry ; Physics Carbon and Quantum Dots Applications ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Rajkumar S. Birajdar | Dnyaneshwar Bodkhe | Poonam Gupta | Maulali H. Shaikh | Rohan V Ramekar | Samir H. Chikkali
Source: Journal of Macromolecular Science Part A (article, 2023-10-22)
Field: Chemistry — Organic Chemistry

Emerging trends in olefin polymerization: a perspective The seemingly matured field of olefin polymerization still poses several challenges and holds enormous potential to meet contemporary material requirements. In this feature article, we examine the progress of olefin polymerization in the last two decades. Among the several emerging trends, we identify four most impactful discoveries, namely, (i) disentangled ultra-high molecular weight polyethylene (dUHMWPE), (ii) disubstituted functional olefin copolymerization, (iii) incorporation of bioderived comonomers in polyolefins, and (iv) application of above (ii, iii) functional polyolefins as compatibilizers. The dUHMWPE has attracted significant attention and heterogeneous Zieglertype catalysts, homogenous metallocene, and post-metallocene catalysts have been reported to produce disentangled ultrahigh molecular weight polyethylene. Insertion copolymerization of difunctional disubstituted olefins has been reported only recently and ortho-phosphinobenzene sulfonate palladium catalyst outperforms the other catalysts. Interestingly, insertion copolymerization of bioderived olefins has witnessed a surge in the number of reports. Sugar and plant oil-derived olefins have been copolymerized with ethylene to obtain relatively hydrophilic polyethylene. The functional polyethylene is finding a new application as compatibilizer or displays better adhesion to surfaces. Thus, the feature article offers a succinct account of emerging trends in polyolefins, identifies the most impactful contributions, and debates the application potential of these new materials. Polyethylene ; Copolymer ; Olefin fiber ; Polymerization ; Materials science ; Metallocene ; Polymer science ; Polymer chemistry ; Catalysis ; Ethylene ; Organic chemistry ; Chemistry ; Polymer ; Composite material Organometallic Complex Synthesis and Catalysis ; biodegradable polymer synthesis and properties ; Synthetic Organic Chemistry Methods
Authors: Thi Kim Ngân Nguyên | Fabien Grasset | Stéphane Cordier | Noée Dumait | Satoshi Ishii | Hiroshi Fudouzi | Tetsuo Uchikoshi
Source: Materials Today Chemistry (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Light harvesting hexamolybdenum cluster integrated with the 3D ordered semiconductor inverse opals for optoelectronic property Materials science ; Optoelectronics ; Photonic crystal ; Photonics ; Semiconductor ; Stopband ; Band gap ; Visible spectrum ; Nanocomposite ; Absorption (acoustics) ; Photoconductivity ; Nanotechnology ; Composite material Inorganic Chemistry and Materials ; 2D Materials and Applications ; Advanced Photocatalysis Techniques
Authors: Kamil Kotrle | Mihail Atanasov | Frank Neese | Radovan Herchel
Source: Inorganic Chemistry (article, 2023-10-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Magnetic Relaxation and Spin–Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues A detailed computational study of hypothetical sandwich dysprosium double-decker complexes, bridged by various numbers of aliphatic linkers, was performed to evaluate the effect of the structural modifications on their ground-state magnetic sublevels and assess their potential as candidates for single-molecule magnets (SMMs). The molecular structures of seven complexes were optimized using the TPSSh functional, and the electronic structure and magnetic properties were investigated using the complete active space self-consistent field method (CASSCF). Estimates of the magnetic moment blocking barrier (<i>U</i><sub>eff</sub>) and blocking temperatures (<i>T</i><sub>B</sub>) are reported. In addition, a new method based on computed derivatives of effective demagnetization barriers <i>U</i><sub>eff</sub> with respect to vibrational normal modes was introduced and applied to evaluate the impact of spin-phonon coupling on the SMM properties. On the basis of the computed parameters, we have identified promising candidates with properties superior to those of the existing single-molecule magnets. Chemistry ; Complete active space ; Dysprosium ; Relaxation (psychology) ; Magnet ; Magnetic moment ; Coupling (piping) ; Phonon ; Ab initio ; Molecule ; Demagnetizing field ; Computational chemistry ; Electronic structure ; Ground state ; Ab initio quantum chemistry methods ; Molecular physics ; Condensed matter physics ; Magnetization ; Magnetic field ; Density functional theory ; Atomic physics ; Inorganic chemistry ; Quantum mechanics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications