jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jinseok Kim | Juwon Oh | Seongchul Park | Tomoki Yoneda | Atsuhiro Osuka | Manho Lim | Dongho Kim
Source: Journal of the American Chemical Society (article, 2021-12-30)
Field: Chemistry — Organic Chemistry

Modulations of a Metal–Ligand Interaction and Photophysical Behaviors by Hückel–Möbius Aromatic Switching In organometallic complexes containing π-conjugated macrocyclic chelate ligands, conformational change significantly affects metal–ligand electronic interactions, hence tuning properties of the complexes. In this regard, we investigated the metal–ligand interactions in hexaphyrin mono-Pd(II) complexes Pd[28]M and Pd[26]H, which exhibit a redox-induced switching of Hückel–Möbius aromaticity and subsequent molecular conformation, and their effect on the electronic structure and photophysical behaviors. In Möbius aromatic Pd[28]M, the weak metal–ligand interaction leads to the π electronic structure of the hexaphyrin ligand remaining almost intact, which undergoes efficient intersystem crossing (ISC) assisted by the heavy-atom effect of the Pd metal. In Hückel aromatic Pd[26]H, the significant metal–ligand interaction results in ligand-to-metal charge-transfer (LMCT) in the excited-state dynamics. These contrasting metal–ligand electronic interactions have been revealed by time-resolved electronic and vibrational spectroscopies and time-dependent DFT calculations. This work indicates that the conspicuous modulation of metal–ligand interaction by Hückel–Möbius aromaticity switching is an appealing approach to manipulate molecular properties of metal complexes, further enabling the fine-tuning of metal–ligand interactions and the novel design of functional organometallic materials. Chemistry ; Ligand (biochemistry) ; Aromaticity ; Metal ; Electronic structure ; Computational chemistry ; Photochemistry ; Stereochemistry ; Crystallography ; Molecule ; Organic chemistry ; Receptor Synthesis and Properties of Aromatic Compounds ; Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials
Authors: Tingting Wei | Long Chen | Kaixiang Wang | Yulin Shi | Bin Dai
Source: Chemical Engineering Journal (article, 2021-09-03)
Field: Materials Science — Polymers and Plastics

One-way conformation memory polymers for unidirectional removal of dyes and hot wastewater reuse from textile effluents Flocculation ; Effluent ; Chemical engineering ; Polymer ; Materials science ; Adsorption ; Desorption ; Wastewater ; Reuse ; Chemistry ; Waste management ; Organic chemistry ; Environmental science ; Composite material ; Environmental engineering Polymer composites and self-healing ; Hydrogels: synthesis, properties, applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Nayon Park | Forrest W. Eagle | Asher DeLarme | Madison Monahan | Talia LoCurto | Ryan Beck | Xiaosong Li | Brandi M. Cossairt
Source: The Journal of Chemical Physics (article, 2021-08-23)
Field: Materials Science — Materials Chemistry

Tuning the interfacial stoichiometry of InP core and InP/ZnSe core/shell quantum dots We demonstrate fine-tuning of the atomic composition of InP/ZnSe quantum dots (QDs) at the core/shell interface. Specifically, we control the stoichiometry of both anions (P, As, S, and Se) and cations (In and Zn) at the InP/ZnSe core/shell interface and correlate these changes with the resultant steady-state and time-resolved optical properties of the nanocrystals. The use of reactive trimethylsilyl reagents results in surface-limited reactions that shift the nanocrystal stoichiometry to anion-rich and improve epitaxial growth of the shell layer. In general, anion deposition on the InP QD surface results in a redshift in the absorption, quenching of the excitonic photoluminescence, and a relative increase in the intensity of broad trap-based photoluminescence, consistent with delocalization of the exciton wavefunction and relaxation of exciton confinement. Time-resolved photoluminescence data for the resulting InP/ZnSe QDs show an overall small change in the decay dynamics on the ns timescale, suggesting that the relatively low photoluminescence quantum yields may be attributed to the creation of new thermally activated charge trap states and likely a dark population that is inseparable from the emissive QDs. Cluster-model density functional theory calculations show that the presence of core/shell interface anions gives rise to electronic defects contributing to the redshift in the absorption. These results highlight a general strategy to atomistically tune the interfacial stoichiometry of InP QDs using surface-limited reaction chemistry allowing for precise correlations with the electronic structure and photophysical properties. Photoluminescence ; Quantum dot ; Stoichiometry ; Exciton ; Materials science ; Absorption (acoustics) ; Chemical physics ; Nanocrystal ; Delocalized electron ; Molecular physics ; Chemistry ; Nanotechnology ; Optoelectronics ; Condensed matter physics ; Physical chemistry ; Physics Quantum Dots Synthesis And Properties ; Semiconductor Quantum Structures and Devices ; Chalcogenide Semiconductor Thin Films
Authors: Konstantin I. Galkin | Irina V. Sandulenko | Alexander V. Polezhaev
Source: Processes (article, 2021-12-24)
Field: Chemistry — Organic Chemistry

Diels–Alder Cycloadditions of Bio-Derived Furans with Maleimides as a Sustainable «Click» Approach towards Molecular, Macromolecular and Hybrid Systems This mini-review highlights the recent research trends in designing organic or organic-inorganic hybrid molecular, biomolecular and macromolecular systems employing intermolecular Diels–Alder cycloadditions of biobased, furan-containing substrates and maleimide dienophiles. The furan/maleimide Diels–Alder reaction is a well-known process that may proceed with high efficiency under non-catalytic and solvent-free conditions. Due to the simplicity, 100% atom economy and biobased nature of many furanic substrates, this type of [4+2]-cycloaddition may be recognized as a sustainable “click” approach with high potential for application in many fields, such as fine organic synthesis, bioorganic chemistry, material sciences and smart polymers development. Maleimide ; Cycloaddition ; Furan ; Macromolecule ; Click chemistry ; Diels–Alder reaction ; Organic chemistry ; Chemistry ; Atom economy ; Fullerene ; Combinatorial chemistry ; Catalysis ; Nanotechnology ; Materials science Oxidative Organic Chemistry Reactions ; Organic Chemistry Cycloaddition Reactions ; Catalytic Alkyne Reactions
Authors: Xinyi Wang | Yewon L. Jeong | C.A. Love | Holly A. Stretz | Gila E. Stein | Brian K. Long
Source: Polymer Chemistry (article, 2021-01-01)
Field: Materials Science — Polymers and Plastics

Design, synthesis, and characterization of vinyl-addition polynorbornenes with tunable thermal properties Substituents were introduced onto addition polynorbornenes to modify their thermal properties. The resultant materials displayed depressed glass-transition temperatures, high decomposition temperatures, and could be melt-processed. Thermal decomposition ; Characterization (materials science) ; Glass transition ; Thermal ; Decomposition ; Chemistry ; Polymer chemistry ; Chemical engineering ; Materials science ; Organic chemistry ; Nanotechnology ; Polymer ; Physics ; Thermodynamics Synthesis and properties of polymers ; Epoxy Resin Curing Processes ; Organometallic Complex Synthesis and Catalysis
Authors: В. Ф. Миронов | A. V. Nemtarev | Olga V. Tsepaeva | Mudaris N. Dimukhametov | I.А. Litvinov | Alexandra D. Voloshina | Tatiana N. Pashirova | Eugenii A. Titov | Anna P. Lyubina | Syumbelya K. Amerhanova | А.Т. Губайдуллин | Daut R. Islamov
Source: Molecules (article, 2021-10-20)
Field: Chemistry — Organic Chemistry

Rational Design 2-Hydroxypropylphosphonium Salts as Cancer Cell Mitochondria-Targeted Vectors: Synthesis, Structure, and Biological Properties It has been shown for a wide range of epoxy compounds that their interaction with triphenylphosphonium triflate occurs with a high chemoselectivity and leads to the formation of (2-hydroxypropyl)triphenylphosphonium triflates <b>3</b> substituted in the 3-position with an alkoxy, alkylcarboxyl group, or halogen, which were isolated in a high yield. Using the methodology for the disclosure of epichlorohydrin with alcohols in the presence of boron trifluoride etherate, followed by the substitution of iodine for chlorine and treatment with triphenylphosphine, 2-hydroxypropyltriphenylphosphonium iodides <b>4</b> were also obtained. The molecular and supramolecular structure of the obtained phosphonium salts was established, and their high antitumor activity was revealed in relation to duodenal adenocarcinoma. The formation of liposomal systems based on phosphonium salt <b>3</b> and <i>L</i>-α-phosphatidylcholine (PC) was employed for improving the bioavailability and reducing the toxicity. They were produced by the thin film rehydration method and exhibited cytotoxic properties. This rational design of phosphonium salts <b>3</b> and <b>4</b> has promising potential of new vectors for targeted delivery into mitochondria of tumor cells. Phosphonium ; Chemistry ; Rational design ; Phosphonium salt ; Epichlorohydrin ; Pharmacophore ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry ; Salt (chemistry) ; Materials science ; Nanotechnology Synthesis and Characterization of Heterocyclic Compounds ; Metal complexes synthesis and properties ; Organophosphorus compounds synthesis
Authors: Yihan Zhang | Hongnan Wu | Yajing Sun | Shuyu Li | Si Liu | Lei Zheng | Lingjie Sun | Fangxu Yang | Xiaotao Zhang | Wenping Hu
Source: Science China Materials (article, 2021-12-07)
Field: Materials Science — Materials Chemistry

Cocrystal engineering: Tuning the charge transfer excitons for highly sensitive luminescent switching materials under multiple stimuli Cocrystal ; Materials science ; Stacking ; Luminescence ; Charge (physics) ; Fluorescence ; Nanotechnology ; Chemical physics ; Optoelectronics ; Organic chemistry ; Hydrogen bond ; Molecule ; Chemistry Luminescence and Fluorescent Materials ; Crystallography and molecular interactions ; Molecular Sensors and Ion Detection
Authors: Xiaomin Luo | Qianqian Huo | Xinhua Liu | Chi Zheng | Ying Liu
Source: Journal of Leather Science and Engineering (article, 2021-04-15)
Field: Materials Science — Biomaterials

Effect of hydrophilic or hydrophobic interactions on the self-assembly behavior and micro-morphology of a collagen mimetic peptide Abstract Peptide self-assembles with bionic properties have been widely utilized for bioactive drugs and biomedical materials. Collagen mimetic peptide (CMP) gains more attention due to its unique advantages in biosecurity and function. Unfortunately, the self-assembly mechanism of CMP, particularly the effect of intermolecular forces on its self-assembly behavior and morphology, is still unrecognized. Herein, the hydrophilic glycidol (GCD) and hydrophobic Y-glycidyl ether oxypropyl trimethoxysilane (GLH) were grafted onto the side chains of CMP through the ring-opening reaction (GCD/CMP, GLH/CMP). Subsequently, the effects of hydrophilic and hydrophobic interactions on the self-assembly behavior and morphology of CMP were further studied. The results substantiated that the GCD/CMP and GLH/CMP self-assembly followed “nucleation-growth” mechanism, and the supererogatory hydrophilic and hydrophobic groups prolonged the nucleation and growth time of CMP self-assembly. Noted that the hydrophilic interaction had stronger driving effects than hydrophobic interaction on the self-assembly of CMP. The GCD/CMP and GLH/CMP self-assembles exhibited fibrous 3D network and microsphere morphology, respectively. Furthermore, the GLH/CMP self-assembles had better resistance to degradation. Consequently, the microtopography and degradation properties of CMP self-assembles could be controlled by the hydrophilic and hydrophobic interactions between CMP, which would further provide a way for subsequent purposeful design of biomedical materials. Graphical abstract Self-assembly ; Nucleation ; Hydrophobic effect ; Morphology (biology) ; Peptide ; Chemistry ; Nanotechnology ; Materials science ; Biophysics ; Chemical engineering ; Organic chemistry ; Biochemistry Collagen: Extraction and Characterization ; Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications
Authors: Ronald C. van Gaal | Annika F. Vrehen | Johnick F. van Sprang | Peter-Paul K. H. Fransen | Mark C. van Turnhout | Patricia Y. W. Dankers
Source: Biomaterials Science (article, 2021-01-01)
Field: Materials Science — Biomaterials

Biomaterial screening of protein coatings and peptide additives: towards a simple synthetic mimic of a complex natural coating for a bio-artificial kidney Bio-artificial kidneys require conveniently synthesized membranes providing signals that regulate renal epithelial cell function. Therefore, we aimed to find synthetic analogues for natural extracellular matrix (ECM) protein coatings traditionally used for epithelial cell culturing. Two biomaterial libraries, based on natural ECM-coatings and on synthetic supramolecular small molecule additives, were developed. The base material consisted of a bisurea (BU) containing polymer, providing supramolecular BU-additives to be incorporated via specific hydrogen bonding interactions. This system allows for a modular approach and therefore easy fractional factorial based screening. A natural coating on the BU-polymer material with basement membrane proteins, laminin and collagen IV, combined with catechols was shown to induce renal epithelial monolayer formation. Modification of the BU-polymer material with synthetic BU-modified ECM peptide additives did not result in monolayer formation. Unexpectedly, simple BU-catechol additives induced monolayer formation and presented similar levels of epithelial markers and apical transporter function as on the laminin, collagen IV and catechol natural coating. Importantly, when this BU-polymer material was processed into fibrous e-spun membranes the natural coating and the BU-catechol additive were shown to perfectly function. This study clearly indicates that complex natural ECM-coatings can be replaced by simple synthetic additives, and displays the potency of material libraries based on design of experiments in combination with modular, supramolecular chemistry. Biomaterial ; Coating ; Catechol ; Chemistry ; Peptide ; Combinatorial chemistry ; Nanotechnology ; Chemical engineering ; Materials science ; Biochemistry ; Organic chemistry ; Engineering Supramolecular Self-Assembly in Materials ; Infant Nutrition and Health ; RNA Interference and Gene Delivery
Authors: Р. Р. Исмагилов | Sergei Malykhin | Aleksey P. Puzyr | А. Б. Логинов | Victor I. Kleshch | A. N. Obraztsov
Source: Materials (article, 2021-04-29)
Field: Materials Science — Materials Chemistry

Single-Crystal Diamond Needle Fabrication Using Hot-Filament Chemical Vapor Deposition Single-crystal diamonds in the form of micrometer-scale pyramids were produced using a combination of hot-filament (HF) chemical vapor deposition (CVD) and thermal oxidation processes. The diamond pyramids were compared here with similar ones that were manufactured using plasma-enhanced (PE) CVD. The similarities revealed in the morphology, Raman, and photoluminescent characteristics of the needles obtained using the hot-filament and plasma-enhanced CVD are discussed in connection with the diamond film growth mechanism. This work demonstrated that the HF CVD method has convincing potential for the fabrication of single-crystal diamond needles in the form of regularly shaped pyramids on a large surface area, even on non-conducting substrates. The experimental results demonstrated the ability for the mass production of the single-crystal needle-like diamonds, which is important for their practical application. Chemical vapor deposition ; Diamond ; Materials science ; Fabrication ; Crystal (programming language) ; Single crystal ; Raman spectroscopy ; Micrometer ; Protein filament ; Nanotechnology ; Material properties of diamond ; Deposition (geology) ; Chemical engineering ; Composite material ; Chemistry ; Optics ; Crystallography Diamond and Carbon-based Materials Research ; High-pressure geophysics and materials ; Advanced Surface Polishing Techniques
Authors: Viktoria Babić | Siddardha Koneti | Simona Moldovan | Nikolai Nesterenko | Jean‐Pierre Gilson | Valentin Valtchev
Source: Microporous and Mesoporous Materials (article, 2021-01-04)
Field: Chemistry — Inorganic Chemistry

Preparation of hierarchical SSZ-13 by NH4F etching Physisorption ; Zeolite ; Microporous material ; Crystallinity ; Aqueous solution ; Acetonitrile ; Fourier transform infrared spectroscopy ; Chemical engineering ; Catalysis ; Chemistry ; Volume (thermodynamics) ; Molecular sieve ; Materials science ; Physical chemistry ; Organic chemistry ; Crystallography ; Thermodynamics Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Mesoporous Materials and Catalysis
Authors: Joan Soldevila-Sanmartín | Eliseo Ruíz | Duane Choquesillo‐Lazarte | Mark E. Light | Clara Viñas | Francesç Teixidor | Rosario Núñez | Josefina Pons | José Giner Planas
Source: Journal of Materials Chemistry C (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

Tuning the architectures and luminescence properties of Cu(<scp>i</scp>) compounds of phenyl and carboranyl pyrazoles: the impact of 2D <i>versus</i> 3D aromatic moieties in the ligand backbone Structural modification of the aromatic fragment significantly affects the Cu(<sc>i</sc>) coordination compounds’ architectures and photophysical properties. Luminescence ; Ligand (biochemistry) ; Materials science ; Combinatorial chemistry ; Polymer chemistry ; Chemistry ; Receptor ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Boron Compounds in Chemistry ; Crystallography and molecular interactions
Authors: Neda Amanat | Bruna Matturro | Marta Maria Rossi | Francesco Valentino | Marianna Villano | Marco Petrangeli Papini
Source: Water (article, 2021-03-25)
Field: Materials Science — Biomaterials

Assessment of Long-Term Fermentability of PHA-Based Materials from Pure and Mixed Microbial Cultures for Potential Environmental Applications The use of polyhydroxyalkanoates (PHA) as slow-release electron donors for environmental remediation represents a novel and appealing application that is attracting considerable attention in the scientific community. In this context, here, the fermentation pattern of different types of PHA-based materials has been investigated in batch and continuous-flow experiments. Along with commercially available materials, produced from axenic microbial cultures, PHA produced at pilot scale by mixed microbial cultures (MMC) using waste feedstock have been also tested. As a main finding, a rapid onset of volatile fatty acids (VFA) production was observed with a low-purity MMC-deriving material, consisting of microbial cells containing 56% (on weight basis) of intracellular PHA. Indeed, with this material a sustained, long-term production of organic acids (i.e., acetic, propionic, and butyric acids) was observed. In addition, the obtained yield of conversion into acids (up to 70% gVFA/gPHA) was higher than that obtained with the other tested materials, made of extracted and purified PHA. These results clearly suggest the possibility to directly use the PHA-rich cells deriving from the MMC production process, with no need of extraction and purification procedures, as a sustainable and effective carbon source bringing remarkable advantages from an economic and environmental point of view. Polyhydroxyalkanoates ; Raw material ; Fermentation ; Context (archaeology) ; Pulp and paper industry ; Chemistry ; Extraction (chemistry) ; Biochemical engineering ; Food science ; Environmental science ; Waste management ; Biology ; Organic chemistry ; Bacteria biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Graphene and Nanomaterials Applications
Authors: Haiman Zhang | Shuang Lin | Hui Gao | Kaixin Zhang | Yi Wang | Zhi Zhou | Wei Yi
Source: Communications Chemistry (article, 2021-06-03)
Field: Chemistry — Organic Chemistry

Chemodivergent assembly of ortho-functionalized phenols with tunable selectivity via rhodium(III)-catalyzed and solvent-controlled C-H activation Ortho-functionalized phenols and their derivatives represent prominent structural motifs and building blocks in medicinal and synthetic chemistry. While numerous synthetic approaches exist, the development of atom-/step-economic and practical methods for the chemodivergent assembly of diverse ortho-functionalized phenols based on fixed catalyst/substrates remains challenging. Here, by selectively controlling the reactivities of different sites in methylenecyclopropane core, Rh(III)-catalyzed redox-neutral and tunable C-H functionalizations of N-phenoxyacetamides are realized, providing access to both ortho-functionalized phenols bearing linear dienyl, cyclopropyl or allyl ether groups, and cyclic 3-ethylidene 2,3-dihydrobenzofuran frameworks under mild cross-coupling conditions. These divergent transformations feature broad substrate compatibility, synthetic applications and excellent site-/regio-/chemoselectivity. Experimental and computational mechanistic studies reveal that distinct catalytic modes involving selective β-C/β-H elimination, π-allylation, inter-/intramolecular nucleophilic substitution cascade and β-H' elimination processes enabled by different solvent-mediated and coupling partner-controlled reaction conditions are crucial for achieving chemodivergence, among which a structurally distinct Rh(V) species derived from a five-membered rhodacycle is proposed as the corresponding active intermediates. Chemistry ; Catalysis ; Intramolecular force ; Phenols ; Selectivity ; Nucleophile ; Chemoselectivity ; Combinatorial chemistry ; Nucleophilic substitution ; Rhodium ; Stereochemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Asymmetric Hydrogenation and Catalysis
Authors: Xiaoxuan Luo | Aditya Rawal | Kondo‐François Aguey‐Zinsou
Source: Inorganics (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Investigating the Factors Affecting the Ionic Conduction in Nanoconfined NaBH4 Nanoconfinement is an effective strategy to tune the properties of the metal hydrides. It has been extensively employed to modify the ionic conductivity of LiBH4 as an electrolyte for Li-ion batteries. However, the approach does not seem to be applicable to other borohydrides such as NaBH4, which is found to reach a limited improvement in ionic conductivity of 10−7 S cm−1 at 115 °C upon nanoconfinement in Mobil Composition of Matter No. 41 (MCM-41) instead of 10−8 S cm−1. In comparison, introducing large cage anions in the form of Na2B12H12 naturally formed upon the nanoconfinement of NaBH4 was found to be more effective in leading to higher ionic conductivities of 10−4 S cm−1 at 110 °C. Ionic conductivity ; Electrolyte ; Ionic bonding ; Chemical physics ; Ion ; Conductivity ; Metal ; Materials science ; Thermal conduction ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Physical chemistry ; Electrode ; Organic chemistry ; Metallurgy ; Composite material Hydrogen Storage and Materials ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Venkatesh Chenrayan | Chandru Manivannan | Selladurai Velappan | Kiran Shahapurkar | Manzoore Elahi M. Soudagar | T. M. Yunus Khan | Ashraf Elfasakhany | Ravinder Kumar | Catalin I. Pruncu
Source: Diamond and Related Materials (article, 2021-08-17)
Field: Materials Science — Materials Chemistry

Experimental assessment on machinability performance of CNT and DLC coated HSS tools for hard turning Materials science ; Machinability ; Tool wear ; Machining ; Plasma-enhanced chemical vapor deposition ; Carbon nanotube ; Coating ; Surface roughness ; Composite material ; Surface finish ; Diamond-like carbon ; Chemical vapor deposition ; Scanning electron microscope ; Raman spectroscopy ; Cutting tool ; Nanotechnology ; Metallurgy ; Thin film Diamond and Carbon-based Materials Research ; Carbon Nanotubes in Composites ; Metal and Thin Film Mechanics