jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sagarkumar Patel | Priyanka Pulugu | Rudradip Das | Moumita Ghosh Chowdhury | Deep Rohan Chatterjee | Akshay Srivastava | Amit Shard
Source: Journal of Molecular Structure (article, 2024-12-09)
Field: Chemistry — Organic Chemistry

Comprehensive exploration of novel imidazopyrimidine derivatives: Design, synthesis, computational assessment, and anti-breast cancer activity Chemistry ; Breast cancer ; Combinatorial chemistry ; Biochemical engineering ; Cancer ; Computational chemistry ; Computational biology ; Internal medicine Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of Tetrazole Derivatives
Authors: Annika Lehmann | Joshua D. Queen | Christopher J. Roberts | Kari Rissanen | Heikki M. Tuononen | Philip P. Power
Source: Angewandte Chemie (article, 2024-08-19)
Field: Chemistry — Inorganic Chemistry

The Dialuminene Ar<sup>iPr8</sup>AlAlAr<sup>iPr8</sup> (Ar<sup>iPr8</sup>=C<sub>6</sub>H‐2,6‐(C<sub>6</sub>H<sub>2</sub>‐2,4,6‐<sup>i</sup>Pr<sub>3</sub>)<sub>2</sub>‐3,5‐<sup>i</sup>Pr<sub>2</sub>) Abstract Careful analysis of the crystals formed in the reduction of Ar iPr8 AlI 2 (Ar iPr8 =C 6 H‐2,6‐(C 6 H 2 ‐2,4,6‐ i Pr 3 ) 2 ‐3,5‐ i Pr 2 ) with sodium on sodium chloride showed them to contain the long sought‐after dialuminene Ar iPr8 AlAlAr iPr8 ( 1 ) that forms alongside the previously characterized alanediyl :AlAr iPr8 . The single crystal X‐ray structure of 1 revealed a nearly planar, trans ‐bent C(ipso)AlAlC(ipso) core with an Al−Al distance of 2.648(2) Å. The molecular and electronic structure of 1 are consistent with an Al−Al double dative interaction augmented with diradical character and stabilized by dispersion interactions. Density functional theory calculations showed that the reactivity of :AlAr iPr8 with dihydrogen involves 1 , not :AlAr iPr8 , as the reactive species. In contrast, the reaction of :AlAr iPr8 with ethylene gave two products, the 1,4‐dialuminacyclohexane Ar iPr8 Al(C 2 H 4 ) 2 AlAr iPr8 ( 2 ) and the aluminacyclopentane Ar iPr8 Al(C 4 H 8 ) ( 3 ), that can both form from the aluminacyclopropane intermediate Ar iPr8 Al(C 2 H 4 ). Although the [2+2+2] cycloaddition of 1 with two equivalents of ethylene was also calculated to be exergonic, it is likely to be kinetically blocked by the numerous isopropyl substituents surrounding the Al−Al bond. Attempts to fine‐tune the steric bulk of the terphenyl ligand to allow stronger Al−Al bonding were unsuccessful, leading to the isolation of the sodium salt of a cyclotrialuminene, Na 2 [AlAr iPr6 ] 3 ( 4 ), instead of Ar iPr6 AlAlAr iPr6 . Chemistry Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Complex Synthesis and Catalysis ; Inorganic Chemistry and Materials
Authors: Jintana Siriboon | Nisanart Traiphol | Rakchart Traiphol
Source: Sensors and Actuators A Physical (article, 2024-11-14)
Field: Chemistry — Organic Chemistry

Colorimetric sensors of ultraviolet-C light using diacetylene-zinc(II)-zinc oxide nanocomposites with tunable sensitivity Diacetylene ; Zinc ; Ultraviolet ; Nanocomposite ; Sensitivity (control systems) ; Materials science ; Optoelectronics ; Chemistry ; Nanotechnology ; Composite material ; Metallurgy ; Polymer ; Polymerization ; Electronic engineering Polydiacetylene-based materials and applications ; Advanced Chemical Sensor Technologies ; Photochromic and Fluorescence Chemistry
Authors: Lei-Lei Li | Libo Zhang | An-Zhi Huang | Shuang Liu | Wen‐Zhen Wang | Hongjiang Yu | Yi‐Quan Zhang
Source: Journal of Rare Earths (article, 2024-07-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Modification of slow relaxation of magnetization behavior via substituent change on two neutral mononuclear dysprosium(III) single-molecule magnets Dysprosium ; Magnetization ; Relaxation (psychology) ; Magnet ; Substituent ; Magnetic relaxation ; Materials science ; Molecule ; Chemistry ; Condensed matter physics ; Crystallography ; Inorganic chemistry ; Organic chemistry ; Magnetic field ; Physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Sunita Sharma | Bhawana Pandey | Gopalan Rajaraman
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

The interplay of covalency, cooperativity, and coupling strength in governing C–H bond activation in Ni <sub>2</sub> E <sub>2</sub> (E = O, S, Se, Te) complexes Dinickel dichalcogenide complexes hold vital multifaceted significance across catalysis, electron transfer, magnetism, materials science, and energy conversion. Understanding their structure, bonding, and reactivity is crucial for all aforementioned applications. These complexes are classified as dichalcogenide, subchalcogenide, or chalcogenide based on metal oxidation and coordinated chalcogen, and due to the associated complex electronic structure, ambiguity often lingers about their classification. In this work, using DFT, CASSCF/NEVPT2, and DLPNO-CCSD(T) methods, we have studied in detail [(NiL)<sub>2</sub>(E<sub>2</sub>)] (<i>L</i> = 1,4,7,10-tetramethyl-1,4,7,10-tetraazacyclododecane; E = O, S, Se and Te) complexes and explored their reactivity towards C-H bond activation for the first time. Through a comprehensive analysis of the structure, bonding, and reactivity of a series of [(NiL)<sub>2</sub>(E<sub>2</sub>)] complexes with E = O, S, Se, and Te, our computational findings suggest that {Ni<sub>2</sub>O<sub>2</sub>} and {Ni<sub>2</sub>S<sub>2</sub>} are best categorised as dichalcogenide-type complexes. In contrast, {Ni<sub>2</sub>Se<sub>2</sub>} and {Ni<sub>2</sub>Te<sub>2</sub>} display tendencies consistent with the subchalcogenide classification, and this aligns with the earlier structural correlation proposed (Berry and co-workers, <i>J. Am. Chem. Soc.</i> 2015, 137, 4993) reports on the importance of the E-E bond strength. Our study suggests the reactivity order of {Ni<sub>2</sub>O<sub>2</sub>} > {Ni<sub>2</sub>S<sub>2</sub>} > {Ni<sub>2</sub>Se<sub>2</sub>} > {Ni<sub>2</sub>Te<sub>2</sub>} for C-H bond activation, and the origin of the difference in reactivity was attributed to the difference in the Ni-E bond covalency, and electronic cooperativity between two Ni centres that switch among the classification during the reaction. Further non-adiabatic analysis at the C-H bond activation step demonstrates a decrease in coupling strength as we progress down the group, indicating a correlation with metal-ligand covalency. Notably, the reactivity trend is found to be correlated to the strength of the antiferromagnetic exchange coupling constant <i>J via</i> developing a magneto-structural-barrier map - offering a hitherto unknown route to fine-tune the reactivity of this important class of compound. Chalcogenide ; Cooperativity ; Ab initio ; Ab initio quantum chemistry methods ; Coupling (piping) ; Crystallography ; Chemistry ; Density functional theory ; Computational chemistry ; Materials science ; Chemical physics ; Molecule ; Metallurgy Catalytic C–H Functionalization Methods ; CO2 Reduction Techniques and Catalysts ; Sulfur-Based Synthesis Techniques
Authors: Peng Gao | Feng Qiu | Baojian Hua
Source:  (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

ChemGen: Towards Understanding First-Principles Calculation Code Generation Based on Large Language Models First-principles calculation software, grounded in quantum chemistry theories, is indispensable in scientific research. However, the development of such software requires the amalgamation of multidisciplinary knowledge, posing a significant challenge to developers. We propose an approach to utilize large language models (LLMs) for automatically generating code for first-principles calculations. Building on this concept, we have designed and implemented ChemGen, a fully automated framework to assist in generating and evaluating code for first-principles calculations. Meanwhile, we have developed a benchmark named ChemEval, which includes 24 code generation tasks tailored for first-principles calculations. Our experiments, conducted using three leading LLMs—GPT-3.5 Turbo, Gemini Pro, and WizardCoder-Python-13B—indicate that these models can generate functionally correct code for 79.17% of the tasks in ChemEval. Additionally, for each of the LLMs used, the median cyclomatic complexity of the generated code did not exceed 3. Furthermore, the application of the knowledge generation prompting technique improves the accuracy of the produced code. Computer science ; Programming language ; Code generation ; Code (set theory) ; Software engineering ; Computer security Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Ganesh Sivaraman | Chris J. Benmore
Source: Journal of Physics Condensed Matter (article, 2024-06-12)
Field: Materials Science — Materials Chemistry

Deciphering diffuse scattering with machine learning and the equivariant foundation model: the case of molten FeO Bridging the gap between diffuse x-ray or neutron scattering measurements and predicted structures derived from atom-atom pair potentials in disordered materials, has been a longstanding challenge in condensed matter physics. This perspective gives a brief overview of the traditional approaches employed over the past several decades. Namely, the use of approximate interatomic pair potentials that relate three-dimensional structural models to the measured structure factor and its' associated pair distribution function. The use of machine learned interatomic potentials has grown in the past few years, and has been particularly successful in the cases of ionic and oxide systems. Recent advances in large scale sampling, along with a direct integration of scattering measurements into the model development, has provided improved agreement between experiments and large-scale models calculated with quantum mechanical accuracy. However, details of local polyhedral bonding and connectivity in meta-stable disordered systems still require improvement. Here we leverage MACE-MP-0; a newly introduced equivariant foundation model and validate the results against high-quality experimental scattering data for the case of molten iron(II) oxide (FeO). These preliminary results suggest that the emerging foundation model has the potential to surpass the traditional limitations of classical interatomic potentials. Neutron scattering ; Interatomic potential ; Scattering ; Leverage (statistics) ; Statistical physics ; Atom (system on chip) ; Pair distribution function ; Physics ; Materials science ; Chemical physics ; Chemistry ; Computer science ; Molecular dynamics ; Quantum mechanics ; Artificial intelligence Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: Ummu Ozgun | Hayriye Nevin Genç
Source: Chirality (article, 2024-09-01)
Field: Chemistry — Organic Chemistry

Catalytic Performance of Chiral Tetraaza‐Bridged Calix[4]arene[2]triazine Derivatives for Enantioselective Michael Reactions Novel chiral tetraaza-bridged calix[4]arene[2]triazine-based organocatalysts were synthesized and used for catalytic asymmetric Michael reaction of acetylacetone to various aromatic nitrostyrenes. Chiral subunits (R)- and (S)-1,2,3,4-tetrahydro-1-naphthylamine were attached to the tetraaza-bridged calix[4]arene[2]triazine platform in both enantiomeric forms. The R configuration of the major enantiomer of the Michael product was obtained when 3a was used as catalyst, and the S configuration was obtained when 3b was used as catalyst. This indicated that the configuration of the Michael product was controlled by the chiral calixarene moiety. The Michael adducts were obtained in excellent yields (91%) and enantioselectivities (98%). Chemistry ; Enantioselective synthesis ; Calixarene ; Catalysis ; Michael reaction ; Triazine ; 1,3,5-Triazine ; Organic chemistry ; Combinatorial chemistry ; Stereochemistry ; Medicinal chemistry ; Molecule Synthesis and Catalytic Reactions ; Chemical Synthesis and Analysis ; Chemical Reaction Mechanisms
Authors: Yanira Pérez‐Almarcha | Azahara Alonso | María Albert‐Soriano | Mario Martos | Isidro M. Pastor
Source: Applied Organometallic Chemistry (article, 2024-08-12)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Frameworks Based on Copper and Dicarboxy‐Functionalized Imidazole Modified With Halides: Enhancement of Catalysis in Organic Synthesis ABSTRACT New chloride‐ and bromide‐modified metal–organic frameworks (MOFs) based on copper and 1,3‐bis (carboxymethyl)imidazole ( bcmim ) derivatives have been prepared via post–synthetic modification (PSM) or by a direct route, following a simple, effective, and sustainable protocol. These materials have been characterized, and their catalytic activity has been studied. Cu‐bcmim‐Cl and Cu‐bcmim‐Br materials have been shown to be more efficient acidic catalytic systems than nonmodified materials. The catalytic activity has been tested as a Lewis acid catalyst in the methanolysis of styrene oxide and in the synthesis of quinolines and acridines, with the recovery and recyclability of the catalysts being possible. Furthermore, the catalytic activity of the catalysts has been tested in the oxidative coupling of formamides and carboxylic acids. Chemistry ; Catalysis ; Formamides ; Imidazole ; Copper ; Lewis acids and bases ; Halide ; Organic chemistry ; Bromide ; Organic synthesis ; Inorganic chemistry ; Combinatorial chemistry ; Polymer chemistry Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions ; Multicomponent Synthesis of Heterocycles
Authors: F. Hamedi | A. Naghipour | Ensieh Ghasemian Lemraski | Saeid Taghavi Fardood
Source: International Journal of Biology and Chemistry (article, 2024-12-25)
Field: Chemistry — Organic Chemistry

Synthesis, characterization and catalytic activity in Suzuki-Miura and Mizoroki-Heck coupling reactions of trans-dichloro bis(4ʹ-bromobiphenyl-4-yl)diphenylphosphine palladium(II) complex In this research palladium(II) chloride, PdCl2, reacts with (4ʹ-bromobiphenyl-4-yl)diphenylphosphine compound, Br(C6H4)2P(C6H5)2, to give trans-PdCl2L2 [L: Br(C6H4)2P(C6H5)2] complex. trans-dichloro bis(4ʹ-bromobiphenyl-4-yl)diphenylphosphine palladium(II) complex has been characterized by elemental analysis, FT-IR, 1H, 31P and 13C NMR. The catalytic performance of this complex has been rigorously evaluated and compared in the context of Suzuki-Miyaura and Mizoroki-Heck coupling reactions. It is noteworthy that under specific optimal conditions, including solvent type, base type, base quantity, catalyst quantity, and temperature, this complex serves as an efficient and suitable catalyst for the synthesis of biphenyl aryl halide derivatives. The resulting yield in these processes strongly supports the efficacy of this complex as a catalyst. Diphenylphosphine ; Palladium ; Catalysis ; Chemistry ; Heck reaction ; Characterization (materials science) ; Coupling (piping) ; Polymer chemistry ; Suzuki reaction ; Medicinal chemistry ; Organic chemistry ; Phosphine ; Materials science ; Nanotechnology ; Metallurgy Catalytic Cross-Coupling Reactions ; Organophosphorus compounds synthesis ; Chemical Synthesis and Reactions
Authors: Meng Xia | Xinxin Yu | Zhuangzhuang Wu | Yuzhen Zhao | Lijuan Feng | Qi Chen
Source: Molecules (article, 2024-10-27)
Field: Materials Science — Materials Chemistry

Metal Imidazole-Modified Covalent Organic Frameworks as Electrocatalysts for Alkaline Oxygen Evolution Reaction Since the product contains no carbon-based substances and can be driven by non-carbon-based electricity, electrocatalytic water splitting is considered to be among the most effective strategies for alleviating the energy crisis and environmental pollution. This process helps lower greenhouse gas emissions while also supporting the shift toward renewable energy sources. The anodic oxygen evolution reaction (OER) involves a more complex multi-electron transfer process, which is the principal limiting factor in overall water splitting. Extensive research has demonstrated that the controlled design of effective electrocatalysts can address this limitation. In this study, a previously unreported covalent organic framework material (COF-IM) was synthesized via a post-synthetic modification strategy. Notably, COF-IM contains imidazole nitrogen metal active sites. Transition metal-coordinated COF-IM@Co can function as a highly effective electrocatalyst, exhibiting a lower overpotential (403.8 mV@10 mA cm<sup>-2</sup>) in alkaline electrolytes, thereby highlighting its potential for practical applications in energy conversion technologies. This study offers new perspectives on the design and synthesis of COFs, while also making substantial contributions to the advancement and application of OER electrocatalysts. Oxygen evolution ; Overpotential ; Electrocatalyst ; Water splitting ; Materials science ; Ionic liquid ; Covalent organic framework ; Chemistry ; Nanotechnology ; Chemical engineering ; Covalent bond ; Catalysis ; Electrochemistry ; Organic chemistry ; Electrode Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Juliana Floriano da Silva | Iago W. Zapelini | Edilene Deise da Silva | Svetlana Mintova | Dilson Cardoso
Source: Microporous and Mesoporous Materials (article, 2024-07-14)
Field: Chemistry — Inorganic Chemistry

Exploring surface silanols in mesoporous Na-LTA zeolite to enhance its catalytic activity in knoevenagel condensation by grafting amino groups Knoevenagel condensation ; Catalysis ; Grafting ; Mesoporous material ; Zeolite ; Chemistry ; Condensation ; Chemical engineering ; Organic chemistry ; Polymer chemistry ; Physics Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Covalent Organic Framework Applications
Authors: Sheikha A. Alkhursani | Nadiah Aldaleeli | Samera Ali Al-Gahtany | Mohamed Mohamady Ghobashy | Sarah Alharthi | Lamiaa Galal Amin | Safwat A. Mahmoud | Waleed E. Boraie | Mohamed S. M. Attia | Mohamed Madani
Source: Nanotechnology Reviews (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Future prospects of gold nanoclusters in hydrogen storage systems and sustainable environmental treatment applications Abstract Gold nanoclusters (AuNCs), with sizes below 2 nm, have emerged as remarkable nanomaterials exhibiting unique optical, electronic, and chemical properties. Their ultra-small size imparts advantageous characteristics, including high surface area, tunable fluorescence, and excellent biocompatibility, making AuNCs highly promising for diverse applications. This article explores recent advancements in leveraging AuNCs to address critical challenges in clean energy storage and environmental remediation. For energy storage, AuNCs boost the performance of Li-based batteries by facilitating rapid electron transfer kinetics and limiting polysulfide shuttling. The review delves into mechanistic insights governing AuNC–hydrogen interactions, various synthetic approaches for tailoring AuNCs, and their emerging applications as advanced electrodes, efficient catalysts, and conductive additives enabling improved charge storage capabilities. Additionally, using plasmonic effects and hot carrier generation induced by AuNCs shows tremendous potential in photocatalytic water splitting for clean hydrogen fuel production. For environmental applications, AuNCs enable the degradation of persistent organic pollutants, heavy metal ion detection at part-per-trillion levels, and solar-driven water purification, relying on plasmon-enhanced hot carrier processes. However, the long-term ecological impacts of AuNCs remain unclear. This study thus underscores the need for further toxicological assessments and life cycle analyses to promote sustainable AuNC-based technologies through responsible research and innovation. Overall, it highlights the versatile applicability of AuNCs in addressing critical energy and environmental challenges. Nanoclusters ; Hydrogen storage ; Nanotechnology ; Environmental science ; Hydrogen ; Materials science ; Chemistry Nanocluster Synthesis and Applications ; Nanomaterials for catalytic reactions ; Advanced Nanomaterials in Catalysis
Authors: Rosana Balzer | Alexander Sachse | Jean-Dominique Comparot | Maria do Carmo Martins Alves | Jonder Morais | Kátia Bernardo-Gusmão | Anderson Joel Schwanke
Source: Catalysis Today (article, 2024-10-11)
Field: Materials Science — Materials Chemistry

Engineering porous clay nanoarchitectures from unusual commercial organoclay: Supported manganese oxide as stable catalysts in the total oxidation of volatile organic compounds Organoclay ; Catalysis ; Manganese ; Manganese oxide ; Porosity ; Materials science ; Clay minerals ; Heterogeneous catalysis ; Chemical engineering ; Oxide ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Nanocomposite ; Nanotechnology ; Mineralogy Mesoporous Materials and Catalysis ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Rose Farahiyan Munawar | Mohd Asyadi Azam | Muhammad Akmal Kosnan | Intan Sharhida Othman | Jeefferie Abd Razak | Nur Ezyanie Safie | Fahad Hussain Alhamoudi
Source: Journal of Advanced Research in Micro and Nano Engieering (review, 2024-10-02)
Field: Materials Science — Biomaterials

A Mini Review on Recent Nanocellulose Production from Natural Fibers and Lignocellulosic Biomass via Acid Hydrolysis Since microcontrollers are used in so many modern electronics, power management has become an important part of making sure they work well and last a long time. This systematic study carefully looks at all the different sleep strategies that can be used on microcontrollers to manage power. By putting together, a lot of different pieces of literature, the study aims to give a full picture of the different approaches, problems, and progress made in using sleep strategies to make microcontroller-based systems use less power. The review uses a structured and organized method to find applicable studies, look at their methods, and pick out the most important results. It sorts sleep techniques into groups based on how they work, what they're used for, and how complicated they are. It is important to find similarities and differences between studies so that we can see what's new in microcontroller power management through sleep techniques. Some of the main topics that were looked at were how sleep strategies affect total power use, the trade-offs between saving power and reducing latency, and new trends in the field. Nanocellulose ; Lignocellulosic biomass ; Biomass (ecology) ; Pulp and paper industry ; Hydrolysis ; Acid hydrolysis ; Cellulose ; Chemistry ; Organic chemistry ; Agronomy ; Engineering ; Biology Advanced Cellulose Research Studies
Authors: Manijeh Nematpour
Source: Journal of Heterocyclic Chemistry (article, 2024-11-17)
Field: Chemistry — Organic Chemistry

Ultrasonic Assisted Cu‐Catalyzed Intermolecular <i>O</i>‐Arylation of <i>N</i>‐Hydroxyimidoyl Chloride and 2‐Iodophenol: New Substituted Benzo[1,4,2]Dioxazine Derivatives ABSTRACT A rapid and direct route with the help of ultrasound for the synthesis of benzo[1,4,2]dioxazine derivatives through a copper iodide‐catalyzed intermolecular O ‐arylation of N ‐hydroxyimidoyl chloride and 2‐iodophenol in acetonitrile solvent has been investigated. The use of cheap and available raw materials and catalysts, without column chromatography, applying the sonochemical methodology, and performing the reaction in 40–45 min, with good efficiency (71%–93%) are notable features of this protocol. This research represents a significant advancement in the synthesis of benzo[1,4,2]dioxazine derivatives. Chemistry ; Intermolecular force ; Catalysis ; Chloride ; Medicinal chemistry ; Organic chemistry ; Molecule Catalytic Cross-Coupling Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods