jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tomoyuki Ikai | N. Mishima | Takehiro Matsumoto | Sayaka Miyoshi | Kosuke Oki | Eiji Yashima
Source: Angewandte Chemie (article, 2024-01-23)
Field: Chemistry — Organic Chemistry

2,2′‐Tethered Binaphthyl‐Embedded One‐Handed Helical Ladder Polymers: Impact of the Tether Length on Helical Geometry and Chiroptical Property Abstract Synthetic breakthroughs diversify the molecules and polymers available to chemists. We now report the first successful synthesis of a series of optically‐pure 2,2′‐tethered binaphthyl‐embedded helical ladder polymers based on quantitative and chemoselective ladderization by the modified alkyne benzannulations using the 4‐alkoxy‐2,6‐dimethylphenylethynyl group as the alkyne source, inaccessible by the conventional approach lacking the 2,6‐dimethyl substituents. Due to the defect‐free helix formation, the circular dichroism signal increased by more than 6 times the previously reported value. The resulting helical secondary structure can be fine‐tuned by controlling the binaphthyl dihedral angle in the repeating unit with variations in the 2,2′‐alkylenedioxy tethering groups by one carbon atom at a time. The optimization of the helical ladder structures led to a strong circularly polarized luminescence with a high fluorescence quantum yield (28 %) and luminescence dissymmetry factor (2.6×10 −3 ). Materials science ; Polymer ; Geometry ; Composite material ; Mathematics Synthesis and Properties of Aromatic Compounds ; Supramolecular Self-Assembly in Materials ; DNA and Nucleic Acid Chemistry
Authors: N. Loubet | Alejandro R. Verde | Gustavo A. Appignanesi
Source: arXiv (Cornell University) (preprint, 2024-08-31)
Field: Chemistry — Physical and Theoretical Chemistry

The nature of water interactions and the molecular signatures of hydrophilicity The peculiar structuring of liquid water stems from a fine-tuned molecular principle embodying the two different interaction demands of the water molecule: The formation of hydrogen bonds or the compensation for coordination defects. Here we shall show that the same underlying molecular mechanism is also at play in order to establish favorable interactions with other systems. In this regard, the emergence of two limiting behaviors for hydrophilicity will help both to unravel its molecular underpinnings and to establish absolute values for such property. Chemistry ; Chemical physics Various Chemistry Research Topics ; Molecular spectroscopy and chirality
Authors: Praveen Thoniyot | Srinivasa Reddy Mothe | Alexander W. Jackson | Lohitha Rao Chennamaneni | Wenguang Zhao
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Chemistry — Organic Chemistry

Advancing the Synthesis of Degradable Polyacrylates and Polyacrylamides: A Robust and Straightforward Approach Via Precipitation Polymerization Polymer science ; Polymerization ; Precipitation ; Polymer chemistry ; Precipitation polymerization ; Polymer ; Chemical engineering ; Materials science ; Chemistry ; Radical polymerization ; Organic chemistry ; Engineering ; Physics Synthetic Organic Chemistry Methods
Authors: Raj Kumar Roy | Arjun Singh Bisht | Ankita Kumari | Prabir Kumar Maiti
Source: ChemRxiv (preprint, 2024-11-06)
Field: Chemistry — Organic Chemistry

Orthogonal click chemistry methods for preparing amphiphilic polyproline block copolymers: Synthesis and self-assembly Polyproline-based homo- and diblock copolymers featuring clickable side chains-specifically, alkyne and allyl-have been successfully synthesized using water-assisted controlled ring-opening polymerization. These precursor polymers were then quantitatively modified through azide-alkyne and thiol-ene click chemistry. Sequentially, triethylene glycol monomethyl ether azide (a hydrophilic component) and octane thiol (a hydrophobic component) were grafted onto the pre-cursor block copolymer via orthogonal click reactions. The resulting side-chain-modified polyproline (PLP) amphiphilic co-polymers maintain a PPII helical conformation similar to native polyproline in aqueous environments. Additionally, the self-assembly behaviour of these amphiphilic block copolymers was examined using various analytical techniques, including dynamic light scattering (DLS), transmission electron microscopy (TEM), fluorescence spectroscopy, and confocal microscopy. Imaging through TEM and fluorescence studies indicated that the self-assembled amphiphilic polyprolines display a vesicular morphology. Moreover, incorporating side-chain functionalities into the polyproline backbone enhances the fine-tuning and control of material properties, opening the door to potential applications. Amphiphile ; Polyproline helix ; Copolymer ; Click chemistry ; Self-assembly ; Chemistry ; Polymer chemistry ; Block (permutation group theory) ; Polymer science ; Organic chemistry ; Polymer ; Biochemistry ; Mathematics ; Peptide Advanced Polymer Synthesis and Characterization ; Biopolymer Synthesis and Applications ; Chemical Synthesis and Analysis
Authors: Adam A. L. Michalchuk∞
Source: Acta Crystallographica Section A Foundations and Advances (article, 2024-08-26)
Field: Materials Science — Biomaterials

Balancing the mechanochemical force for crystal polymorph control Mechanochemical methods offer a greener alternative to chemical and materials processing.However, these methods are also seen as being 'brute force' methods with little opportunity to fine-tune the outcome.This view has caused many to overlook the potential of mechanochemical technologies with concern over reproducibility, reaction design, and reaction control.This view is the consequence of the limited understanding of how mechanochemical reactions occur, demanding dedicated studies into the mechanisms that underpin mechanochemical transformations [1].In this contribution we will discuss recent advances in understanding how mechanochemical transformations occur.In particular, we will show how this understanding can be used to fine-tune reaction profiles of mechanochemical transformations.[2] We will discuss how the emerging undrestanding of mechanochemical mechanisms allows us to control solid state polymorphism, including through innovations in thermo-mechanical strategies [3].Throughout the talk we will discuss recent advances in studying mechanochemical mechanisms and polymorphism using time-resolved in situ monitoring techniques,[4] highlighting the mechanistic details that can be resolved using these emerging techniques [5]. Crystal (programming language) ; Control (management) ; Materials science ; Crystallography ; Chemistry ; Computer science ; Artificial intelligence Calcium Carbonate Crystallization and Inhibition ; Crystallography and molecular interactions ; Various Chemistry Research Topics
Authors: Yuting Li | Dandan Wang | Yuqin Ma | Fangbin Liu | Hongji Li | Qingming Xu | Haijiao Xie
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Efficient Co2 Reduction to Co by Tuning Intrinsically and Externally Dispersed Ni Single-Atom Catalysts Catalysis ; Reduction (mathematics) ; Atom (system on chip) ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Computer science ; Engineering ; Embedded system Catalytic Processes in Materials Science ; CO2 Reduction Techniques and Catalysts ; Catalysts for Methane Reforming
Authors: Haotian Chen
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Hydrogen storage metal-organic frameworks: From design to synthesis For many years, there has been great interest in metal-organic frameworks, or MOFs. MOFs are a family of crystalline hybrid organic-inorganic compounds made up of strong coordination interactions connecting metal molecules to organic ligands. Due to their vast specific surface area, structural diversity, and adjustable pore size and functionality, they are highly advantageous in a variety of applications, including hydrogen storage. As a result, MOFs have been thoroughly researched. This study examines the drawbacks of traditional hydrogen storage methods before concentrating on MOFs’ potential as a cutting-edge material to get around these issues. The work also illustrates the benefits of MOFs in enhancing hydrogen adsorption performance by examining the synthesis techniques, functionalization tuning strategies, and their use with metal nanoparticle composites. Simultaneously, the significance of fine-tuning the functionalization and optimizing the performance of MOFs is underscored, and their potential to foster hydrogen-based economic growth is anticipated. Metal-organic framework ; Hydrogen storage ; Nanotechnology ; Surface modification ; Materials science ; Adsorption ; Hydrogen ; Metal ; Chemical engineering ; Chemistry ; Organic chemistry ; Metallurgy ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Hydrogen Storage and Materials ; Carbon dioxide utilization in catalysis
Authors: Sergey A. Dyakov | Natalia Salakhova | Alexey V. Ignatov | Ilia M. Fradkin | N. A. Gippius
Source:  (article, 2024-04-05)
Field: Chemistry — Spectroscopy

Chiral light in twisted Fabry-Pérot cavities Fundamental studies of the interaction of chiral light with chiral matter are important, especially for the development of methods that allow selective optical detection of chiral organic molecules. One approach to achieve this goal is to develop a Fabry-Perot resonator that supports eigenmodes with desired electromagnetic handedness which interact differently with the left and right molecular enantiomers. In this study, we theoretically investigate chiral Fabry-Perot resonators with mirrors formed by one-dimensional photonic crystal slabs. We show that the electromagnetic field of the eigenmodes of such resonator can reach the maximum chirality and the intensity distribution is homogeneous without zeros. The one-dimensional photonic crystal mirrors of such a Fabry-Perot resonator have a much simpler geometry than existing solutions, and the rotational degree of freedom allows for fine tuning. Fabry–Pérot interferometer ; Materials science ; Physics ; Optoelectronics Molecular spectroscopy and chirality ; Photoreceptor and optogenetics research ; Porphyrin and Phthalocyanine Chemistry
Authors: Hao Yu | Tshimanga Landry Wa Tshimanga | Mukendi Archip Tshimanga | Haoran Xu | Meng Gao | Liangmin Ning
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Optimizing Cuo-Based Catalysts for High-Efficiency Co 2 Conversion: Enhanced Roh Selectivity Via Co-Precipitation Selectivity ; Catalysis ; Precipitation ; Chemistry ; Chemical engineering ; Organic chemistry ; Physics ; Meteorology ; Engineering Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis for Biomass Conversion
Authors: Timur Shegai | George Zograf | Andrew B. Yankovich | Betül Küçüköz | Abhay Agrawal | Alexander Yu. Polyakov | Joachim Ciers | Fredrik Eriksson | Åsa Haglund | Paul Erhart | Tomasz J. Antosiewicz | Eva Olsson
Source: Research Square (preprint, 2024-06-20)
Field: Materials Science — Materials Chemistry

Defect-assisted reversible phase transition inmono- and few-layer ReS2 Phase transition ; Layer (electronics) ; Phase (matter) ; Transition (genetics) ; Materials science ; Condensed matter physics ; Chemistry ; Nanotechnology ; Physics 2D Materials and Applications ; Semiconductor materials and interfaces ; Surface and Thin Film Phenomena
Authors: Anwesha Biswas | Dinabandhu Halder | Yatramohan Jana | Shankhanil Sarkar | Czesław Rudowicz
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Investigations of the Optical Spectra and Modelling of Crystal Field Parameters for 3d7 (Ni3+ Vs Co2+) Ions in Cubic Pyrochlores A2ti2o7 (a = Y, Gd) and Layered-Hexagonal Mcl2 (M = Cd, Mg) Ion ; Hexagonal crystal system ; Spectral line ; Field (mathematics) ; Optical spectra ; Cubic crystal system ; Crystal (programming language) ; Crystallography ; Materials science ; Physics ; Chemistry ; Condensed matter physics ; Mathematics ; Computer science ; Pure mathematics ; Quantum mechanics Nuclear materials and radiation effects ; Advanced Condensed Matter Physics ; Pigment Synthesis and Properties
Authors: Thao Thi Phuong Nguyen | Tiara Torres-Flores | Changhyun Hwang | Carl N. Edwards | Ying Diao | Heng Ji
Source: arXiv (Cornell University) (preprint, 2024-05-23)
Field: Materials Science — Materials Chemistry

GLaD: Synergizing Molecular Graphs and Language Descriptors for Enhanced Power Conversion Efficiency Prediction in Organic Photovoltaic Devices This paper presents a novel approach for predicting Power Conversion Efficiency (PCE) of Organic Photovoltaic (OPV) devices, called GLaD: synergizing molecular Graphs and Language Descriptors for enhanced PCE prediction. Due to the lack of high-quality experimental data, we collect a dataset consisting of 500 pairs of OPV donor and acceptor molecules along with their corresponding PCE values, which we utilize as the training data for our predictive model. In this low-data regime, GLaD leverages properties learned from large language models (LLMs) pretrained on extensive scientific literature to enrich molecular structural representations, allowing for a multimodal representation of molecules. GLaD achieves precise predictions of PCE, thereby facilitating the synthesis of new OPV molecules with improved efficiency. Furthermore, GLaD showcases versatility, as it applies to a range of molecular property prediction tasks (BBBP, BACE, ClinTox, and SIDER), not limited to those concerning OPV materials. Especially, GLaD proves valuable for tasks in low-data regimes within the chemical space, as it enriches molecular representations by incorporating molecular property descriptions learned from large-scale pretraining. This capability is significant in real-world scientific endeavors like drug and material discovery, where access to comprehensive data is crucial for informed decision-making and efficient exploration of the chemical space. Photovoltaic system ; Power (physics) ; Energy conversion efficiency ; Organic solar cell ; Computer science ; Materials science ; Optoelectronics ; Electrical engineering ; Physics ; Engineering ; Thermodynamics Machine Learning in Materials Science ; Green IT and Sustainability ; Organic Electronics and Photovoltaics
Authors: Karan Gehlot | Anil Chandra Kothari | Sangeeta Tiwari | Rajaram Bal | Sandeep Tiwari
Source: Research Square (preprint, 2024-03-25)
Field: Materials Science — Materials Chemistry

Catalysis Properties of TiO2 Nanofibers in CO2 Conversion: A Comparative Analysis of Polymer Matrices Abstract The quest for efficient and sustainable methods to mitigate Carbon Dioxide (CO 2 ) emissions is a pressing global challenge. This study delves into the crucial role of polymers in tailoring the performance of Titanium Dioxide (TiO 2 ) nanofibers for CO 2 conversion reactions. By systematically comparing the influence of different polymers, specifically Polyvinyl Pyrrolidone (PVP) and Polyvinylidene Fluoride (PVDF), on the CO 2 conversion activity of TiO 2 -NFs, we shed light on the remarkable potential of polymeric selection to fine-tune catalyst properties. The paper uses advanced experimental techniques to analyze the structural and morphological properties of PVP-TiO 2 -NFs and PVDF- TiO 2 -NFs demonstrating their various morphologies. The investigation involves SEM, TEM, XRD, BET and UV-Vis spectroscopy to better understand the charge separation and recombination processes involved in both materials' CO 2 conversion. The results show considerable differences, choice of polymer significantly impacts the CO 2 conversion performance of TiO 2 -NFs. PVP based NFs exhibit enhanced surface area and porosity, resulting in superior catalytic activity, while PVDF based NFs demonstrate remarkable stability. These findings pave the way for innovative approaches to tackle climate change and develop a more environmentally friendly future by advancing energy-efficient and long-lasting photocatalytic technology. Nanofiber ; Polymer ; Materials science ; Catalysis ; Chemical engineering ; Nanotechnology ; Polymer science ; Composite material ; Chemistry ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Carbon dioxide utilization in catalysis ; Catalysis and Oxidation Reactions
Authors: Ziteng Liu | Thao T.T. Nguyen | Fangyuan Ding
Source: STAR Protocols (article, 2024-01-30)
Field: Chemistry — Physical and Theoretical Chemistry

Protocol for building a user-friendly temperature control system to support microscopes, microfluidic chambers, and custom incubators Biological experiments require precise temperature control, necessitating an integrated adjustable temperature system for instruments such as microscopes, microfluidic chambers, or custom incubators. We present a protocol for building a user-friendly temperature control system suitable for both in vitro and in vivo assays. We describe steps for preparing materials, assembling the printed circuit board and enclosure, and fine-tuning the heating algorithm for accuracy. This system can maintain a stable temperature of up to 60°C with stabilities under 0.06°C. Temperature control ; Microfluidics ; Protocol (science) ; Microscope ; Enclosure ; Computer science ; Embedded system ; User Friendly ; Materials science ; Computer hardware ; Nanotechnology ; Mechanical engineering ; Engineering ; Operating system ; Telecommunications ; Physics ; Optics thermodynamics and calorimetric analyses ; 3D Printing in Biomedical Research ; Microfluidic and Capillary Electrophoresis Applications
Authors: Н. Мерхатулы | А.Н. Искандеров | С.Б. Абеуова | С.К. Жокижанова | Н.Г. Атамкулова
Source: SERIES CHEMISTRY AND TECHNOLOGY (article, 2024-10-01)
Field: Chemistry — Organic Chemistry

INCLUSION OF AZULENE STRUCTURAL UNITS IN THE BASIS OF CONJUGATED POLYMERS: IMPROVEMENT OF PROTON SENSITIVITY AND FLUORESCENCE The growing interest in aromatic polymer compounds with an extended π-electron coupling system is explained by their importance as functional materials for organic optoelectronics. At present, much attention is paid to arylated, as well as substituted by electron acceptor and/or electron donor groups, aromatic and heteroaromatic compounds. One of the advantages of such conjugated aromatic systems is that they can fine-tune the electronic structure of materials in order to optimize their performance and morphology. In this regard, the structural isomer of naphthalene - azulene is of considerable interest. The nonalternant aromatic hydrocarbon azulene has unique electronic and spectral properties, including a polarized structure with a dipole moment of the order of 1,08 D and abnormal Anti-Kasha fluorescence S2→S0. The article discusses the synthesis of two fluorene-azulene π-conjugated copolymers using the modern methodology of organic synthesis as the Suzuki − Miyaura -cross−coupling reaction. It was shown that the interaction of 1,3-dibromazulene, as well as 2,7-Bis(3-bromoazulen-1-yl)-9,9-dioctyl-fluorene with 2,2'-(9,9-dioctyl-9H-fluorene-2,7-diyl)bis(1,3,2-dioxaborinane) under Suzuki − Miyaura cross-coupling conditions, azulene conjugate copolymers were synthesized: poly[2,7-(9,9-dioctylfluorenyl)-alt-(1ꞌ,3ꞌ - azulenyl)] and poly[1,3-bis(9ꞌ,9ꞌ-dioctylfluoren-2ꞌ-yl)azulenyl]-alt-[1ꞌꞌ,3ꞌꞌ - azulenyl]. It is revealed that neutral solutions of the obtained copolymers are nonfluorescent, but they become luminescent upon addition of trifluoroacetic acid. The «launching» of fluorescence occurs as a result of the formation of a 6 π-electron azulenyl cation, which rearranges the general electronic character of polymers, in particular, HOMO-LUMO levels and band gap. The obtained results demonstrate that the introduction of azulene units into a conjugated polymer framework has great potential for application as new protic functional materials. Computer science Synthesis and Properties of Aromatic Compounds ; Organic Electronics and Photovoltaics ; Photochemistry and Electron Transfer Studies
Authors: Sarah Briceño | Maria Fernanda Vega-Zerpa | Joana Bahamonde-Duarte | Karla Vizuete | Alexis Debut | Rafael Uribe | Luis J. Borrero-González | Gema González
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Tailor the Optical Properties of Europium-Doped Hydroxyapatite Nanoparticles with Europium Phosphate Europium ; Doping ; Nanoparticle ; Phosphate ; Materials science ; Nuclear chemistry ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Chemical engineering ; Luminescence ; Optoelectronics ; Organic chemistry ; Engineering Lanthanide and Transition Metal Complexes ; Organoselenium and organotellurium chemistry ; Optical Imaging and Spectroscopy Techniques
Authors: Thuany M. Ferreira | Claudio D. Navo | Jonathan Paulo Agnes | F. T. G. S. Cardozo | Daniela C. de Oliveira | Alfeu Zanotto‐Filho | Gonzalo Jiménez‐Osés | Josiel B. Domingos
Source: Chemistry - A European Journal (article, 2024-12-02)
Field: Chemistry — Organic Chemistry

Mechanistic Insights into Chloride‐Dependent Uncaging Reaction of Propargyl and Allene‐Protected Substrates by Pd‐Complexes This study investigates the effect of chloride levels on the mode of action of palladium complexes for the activation of propargyl- and allene-protected fluorophores and chemotherapeutic drugs through uncaging reactions. Four Pd(II) complexes were synthesized and characterized using various spectroscopic techniques to confirm their structure and electronic properties. Kinetic studies and density functional theory calculations revealed that chloride ions in phosphate buffered saline (PBS) significantly enhance catalytic efficiency, particularly for allenyl-protected substrates compared to propargylic counterparts. This enhancement is attributed to the neutral charge nature of the Pd complex. The data suggest that neutral complexes are less prone to chloride exchange by water molecules. Additionally, chloride ligands counterbalance the unusually high stability of the key σ-bound η<sup>1</sup>-Pd intermediates in the aquo complexes in PB, leading to an overall higher reactivity. These results highlight the impact of fine-tuning the electronic properties of the metal center through both designed ligands and environmental factors. Bench evaluations and tests with living breast cancer cells demonstrated that a Pd catalyst complex with a bidentate ligand effectively activates the prodrugs propargyl-5-fluorouracil (Prop-5FU) and allene-5-Fluorouracil (Alle-5FU), the latter being a novel prodrug. The Pd catalyst successfully released the active drug, inducing significant cytotoxicity, especially with Alle-5FU, which operates at lower catalyst concentrations than Pro-5FU. Allene ; Propargyl ; Chemistry ; Chloride ; Photochemistry ; Combinatorial chemistry ; Catalysis ; Organic chemistry Catalytic Alkyne Reactions ; Catalytic Cross-Coupling Reactions ; Organometallic Complex Synthesis and Catalysis
Authors: Helena Solé‐Àvila | Mikus Puriņš | L. Eichenberger | Jérôme Waser
Source: Angewandte Chemie (article, 2024-08-15)
Field: Chemistry — Organic Chemistry

Enamine Synthesis via Regiocontrolled 6‐<i>endo</i>‐<i>dig</i> and 5‐<i>exo</i>‐<i>dig</i> Tethered Carboamination of Propargylic Alcohols Abstract Enamines are versatile building blocks for the synthesis of biologically active compounds. Nevertheless, only a limited number of strategies have been reported for preparing trisubstituted enamines in a regio‐ and stereoselective manner. Herein, we report a regiocontrolled 6‐ endo and 5‐ exo tethered carboamination of propargylic alcohols for the synthesis of trisubstituted enamines. High regioselectivity was achieved through fine‐tuning of the amine protecting group during the Pd‐catalyzed carboamination. The introduced trifluoromethylated tether enables further stereoselective functionalizations, such as hydrogenation and fluorination. Chemistry ; Regioselectivity ; Stereoselectivity ; Enamine ; Dig ; Amine gas treating ; Combinatorial chemistry ; Organic chemistry ; Catalysis Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis