jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anitha Selvaraj | Mukundamurthy Kannan | Rajmohan Rangasamy
Source: Journal of the Turkish Chemical Society Section A Chemistry (article, 2024-04-09)
Field: Materials Science — Materials Chemistry

Omnipotent plant sources assisted green synthesis of Silver Nanoparticle - A promising Chemical Sensing tool This article aims to analyze the various sensor applications of silver nanoparticles synthesized from green materials, particularly plant-based sources. The current shape in the field of nanotechnology is the synthesis of metal nanoparticles via environmentally friendly and more reliable green materials. The green route synthesis is found to be a promising method because of its congenial properties. It is economical, affable, and reproducible. Heavy metals have been dispersed widely in the environment, and they are well known for their virulent effects. Numerous methods are available to sense and detect those metals. The headway in the domain of nanotechnology is to synthesize AgNPs from green plants and to steer clear of the hazardous effects of metals. Efficacious synthetic routes via plant-mediated synthesized AgNPs open up easy and efficient sensing of hazardous metals in the environment. AgNPs have attracted many researchers because they have good biocompatibility and other outstanding properties. Remarkable electronic, catalytic, and optical properties have enabled AgNPs to be used as sensors in medical, biological, and chemical fields. This review highlights the application of PAGS-AgNPs as a chemical sensor for detecting heavy metals and organic compounds in the environment. Nanotechnology ; Silver nanoparticle ; Environmentally friendly ; Biocompatibility ; Materials science ; Nanoparticle ; Hazardous waste ; Heavy metals ; Chemistry ; Environmental chemistry ; Metallurgy ; Engineering ; Waste management Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection
Authors: Mingyu Zhang | Jikun Li | Xiaoye Wang | Ling Huang
Source: ChemPhotoChem (article, 2024-03-21)
Field: Materials Science — Materials Chemistry

Multi‐Resonance Thermally Activated Delayed Fluorescence Molecules for Triplet‐Triplet Annihilation Upconversion Abstract Triplet‐triplet annihilation upconversion (TTA‐UC) has made significant progress in recent years in several key applications, including solar energy harvesting, photocatalysis, stereoscopic 3D printing, and disease therapeutics. In TTA‐UC research, photosensitizers serve the vital function of harvesting low‐energy photons. The photophysical characteristics of photosensitizers, including absorbance, triplet state quantum yield, triplet state energy level, triplet state lifetime, etc., determine the performance of TTA‐UC. Thus, the study of photosensitizers has been a key aspect of TTA‐UC. In recent years, multi‐resonance thermally activated delayed fluorescence (MR‐TADF) molecules have received extensive attention due to their excellent photophysical properties and electroluminescent device performance. MR‐TADF molecules not only present a narrow energy gap between the singlet and triplet excited states, but also have stronger absorption and better wavelength regulation than conventional TADF molecules. Nowadays, the preliminary attempts in TTA‐UC using MR‐TADF molecules as photosensitizers have resulted in the development of green to ultraviolet, blue to ultraviolet, and even near‐infrared to blue emission. This concept will summarize the research progress of MR‐TADF molecules as photosensitizers in TTA‐UC, analyzing the challenges and giving possible solutions. Finally, we prospect the future development of MR‐TADF molecules as photosensitizers, including the molecular design as well as the possible application areas. Photon upconversion ; Annihilation ; Fluorescence ; Photochemistry ; Resonance (particle physics) ; Molecule ; Materials science ; Resonance fluorescence ; Nuclear magnetic resonance ; Chemistry ; Optoelectronics ; Atomic physics ; Physics ; Doping ; Optics ; Nuclear physics Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Lanthanide and Transition Metal Complexes
Authors: Srinivas Rao Mandalapu | Shanshan Hou | Steffen Jockusch | Zhiying Shan | Lanrong Bi
Source: Medicinal Chemistry Research (article, 2024-07-15)
Field: Chemistry — Organic Chemistry

A novel class of indole derivatives: enhanced bioavailability, permeability, and antioxidant efficacy for thromboembolic disease therapy Bioavailability ; Chemistry ; Indole test ; Antioxidant ; Pharmacology ; Combinatorial chemistry ; Biochemistry ; Medicine Free Radicals and Antioxidants ; Eicosanoids and Hypertension Pharmacology ; Synthesis and biological activity
Authors: Jhu-Jyun You | Yan‐Ding Lin | Chao‐Hsien Hsu | Jiun-Wei Hu | Ying-Yi Tsai | Hao-Ting Qu | Kew‐Yu Chen | Pi‐Tai Chou
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

The indanone N–H type excited-state intramolecular proton transfer (ESIPT); the observation of a mechanically induced ESIPT reaction We report the design and synthesis of indanone derivatives 1-4 with RR'N-H⋯OC intramolecular hydrogen bonds, in which ESIPT takes place and its dynamics and thermodynamics correlate with H-bond strength, facilitated by electron-withdrawing R' groups. Compound 4 (R' = COCF<sub>3</sub>) shows mechanically induced ESIPT for the first time, where -CF<sub>3</sub>⋯HN- interaction plays a key role in the non-centrosymmetric crystal packing. Intramolecular force ; Chemistry ; Proton ; Photochemistry ; Excited state ; Stereochemistry Photochemistry and Electron Transfer Studies ; Radical Photochemical Reactions ; Luminescence and Fluorescent Materials
Authors: Mauricio Cattaneo | Elisabeth T. Gallmeier | Pedro O. Abate | Brandon Q. Mercado | James M. Mayer
Source: Chemistry - A European Journal (article, 2024-07-12)
Field: Materials Science — Materials Chemistry

Tuning Energetics of 2 e<sup>−</sup>/2H<sup>+</sup> PCET Properties with Model Ru‐bisamido Complexes Most redox processes that break/form bonds involve net 2e<sup>-</sup> changes, and many are coupled to protons. Yet most proton-coupled electron transfer (PCET) studies focus on 1e<sup>-</sup>/1H<sup>+</sup> reactions. Reported here is a family of molecular models that undergo tunable 2e<sup>-</sup>/2H<sup>+</sup> redox changes. Complexes [(X<sub>2</sub>bpy)Ru<sup>II</sup>(en*)<sub>2</sub>](PF<sub>6</sub>)<sub>2</sub> and [(X<sub>2</sub>bpy)Ru<sup>IV</sup>(en*-H)<sub>2</sub>](PF<sub>6</sub>)<sub>2</sub> have been synthesized with bpy=2,2'-bipyridine with 4,4'-subtitutions X=-NMe<sub>2</sub>, -OMe, -Me, -H, -CF<sub>3</sub>; and en*=2,3-dimethyl-2,3-butanediamine. They have been characterized by IR, UV-vis, and NMR spectroscopies, XRD, electrochemistry, mass spectrometry, DFT and (TD)DFT computations. The introduction of electron-withdrawing and donating groups at the 4,4'-position of the bpy ligand affects the complexes' redox potentials, pK<sub>a</sub>'s, and Bond Dissociation Free Energies (BDFEs) of the N-H bonds in the en* ligands. The average BDFEs for the overall 2e<sup>-</sup>/2H<sup>+</sup> PCET span over 5 kcal/mol. Notably, these complexes all show marked potential inversion over an extended range, ΔpK<sub>a</sub>>25 units and ΔE<sup>0</sup>>1.4 V. Potential inversion remains despite the electronic influence of bpy's substitutions which regulate N-H properties several bonds apart by trans-effect over dπ-molecular orbitals at the Ru center. The experimental and computational results presented in this work support the presence of strong coupling between electrons and protons, for modelling insights of 2e<sup>-</sup>/2H<sup>+</sup> transfer reactivity. Energetics ; Chemistry ; Chemical physics ; Thermodynamics ; Physics Lanthanide and Transition Metal Complexes ; Organometallic Complex Synthesis and Catalysis ; Molecular Junctions and Nanostructures
Authors: Sarahi Garza | Bilal Kicin | Roman C. Sarott | Patrick Pfaff | Miroslav Kosar | Tatum Weishaar | Paul Schnacke | Braden T. Lobingier | Erick M. Carreira | James A. Frank
Source: ChemRxiv (preprint, 2024-12-20)
Field: Materials Science — Materials Chemistry

Real-Time Optical Control of CB1 Receptor Signaling In Vitro with Tethered Photoswitchable THC Derivatives Understanding the intricacies of the endocannabinoid system is hindered by the lack of tools to target specific pools of CB1 receptors (CB1Rs) across diverse neural circuits associated with mood, motor function, cognition, and other physiological processes. Herein we introduce the first photoswitchable, orthogonal remotely tethered cannabinoid ligand, PORTL-THC24, designed to achieve cell-specific and reversible control of CB1R signaling with high spatial and temporal resolution, thereby overcoming the limitations of conventional freely diffusible ligands. PORTL-THC24 was selectively tethered to membrane-anchored SNAP-tags expressed in live cells, providing reversible optical control of CB1R signaling when photoswitched by UV-A irradiation. We validated the functionality of PORTL-THC24 in live Neuro-2a cells using a novel real-time cAMP imaging assay, demonstrating light-dependent and reversible modulation of endogenously expressed CB1R activity. Additionally, we demonstrate that SNAP-tethered PORTL-THC24 does not induce CB1R internalization, distinguishing it from conventional, freely diffusible agonists. Our results establish PORTL-THC24 as a powerful tool for optical control of CB1R in a spatially-restricted manner, setting the stage for dissecting CB1R function in complex settings and advancing the study of cannabinoid signaling across various physiological and pathological contexts. In vitro ; Chemistry ; Receptor ; Control (management) ; Cell biology ; Pharmacology ; Biology ; Computer science ; Biochemistry ; Artificial intelligence Photochromic and Fluorescence Chemistry ; Receptor Mechanisms and Signaling ; Advanced Fluorescence Microscopy Techniques
Authors: Ruyue Que | Jean‐Frédéric Audibert | Enric Garcia‐Caurel | O. Plantevin | Kyriacos Kalli | Matthieu Lancry | B. Poumellec | Robert B. Pansu
Source: Nanomaterials (article, 2024-05-27)
Field: Materials Science — Materials Chemistry

Carbon Dot Synthesis in CYTOP Optical Fiber Using IR Femtosecond Laser Direct Writing and Its Luminescence Properties Luminescent carbon dots (CDs) were locally synthesized in the core of CYTOP fibers using IR femtosecond laser direct writing (FLDW), a one-step simple method serving as a post-treatment of the pristine fiber. This approach enables the creation of several types of modifications such as ellipsoid voids. The CDs and photoluminescence (PL) distribute at the periphery of the voids. The PL spectral properties were studied through the excitation/emission matrix in the visible range and excitation/emission spectra in the UV/visible range. Our findings reveal the presence of at least three distinct luminescent species, facilitating a broad excitation range extending from UV to green, and light emission spanning from blue to red. The average laser power and dose influence the quantity and ratio of these luminescent CD species. Additionally, we measured the spatially resolved lifetime of the luminescence during and after the irradiation. We found longer lifetimes at the periphery of the laser-induced modified regions and shorter ones closer to the center, with a dominant lifetime ~2 ns. Notably, unlike many other luminophores, these laser-induced CDs are insensitive to oxygen, enhancing their potential for display or data storage applications. Luminescence ; Materials science ; Femtosecond ; Photoluminescence ; Laser ; Optoelectronics ; Irradiation ; Excitation ; Optics Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Photonic Crystals and Applications
Authors: Bianca T. Dalberto | Marcelo M. Vieira | Nathalia B. Padilha | Rafael Stieler | Paulo H. Schneider
Source: ChemCatChem (article, 2024-07-12)
Field: Chemistry — Organic Chemistry

Visible‐Light‐Mediated Cyclization of 1,3‐Diones and Chalcogenoalkynes: An Eco‐Friendly Protocol for the Regioselective Formation of Polysubstituted Chalcogenofurans Abstract Here, we present the synthesis of polysubstituted chalcogenofurans involving an oxidative cycloaddition between 1,3‐diones and chalcogenoalkynes. The method utilizes blue LEDs as a clean energy source, methylene blue as a photocatalyst – an inexpensive and non‐toxic dye – and ammonium persulfate as an oxidant, all conducted at room temperature. This benign protocol enables access to a wide range of chalcogenofurans with good to excellent yields and outstanding regioselectivity. Only one regioisomer was obtained, indicating strong radical stabilization by the chalcogen atom. Various functionalities in both alkynes and 1,3‐diones demonstrated amenability to the developed reaction. A mechanistic understanding, derived from control experiments and the detection of radical intermediates, suggests that a radical forms at the carbon‐2 position of the 1,3‐dione, which subsequently adds to the chalcogenoalkyne, resulting in the formation of an olefinic intermediate. Following this, an intramolecular radical addition occurs, which, upon photoredox cycle closure, leads to the formation of the desired products. Regioselectivity ; Environmentally friendly ; Chemistry ; Protocol (science) ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Biology ; Ecology Sulfur-Based Synthesis Techniques ; Radical Photochemical Reactions ; Organoselenium and organotellurium chemistry
Authors: María Loreto Bravo | Seulah Yang | Dikun Wen | S. Krzyzowska | Farsai Taemaitree | Shams u Zaman | B. Fortuni | Susana Rocha | Paul Mulvaney | Hiroshi Uji‐i | S. Brooke | James A. Hutchison
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-02-12)
Field: Materials Science — Materials Chemistry

Neodymium-Doped Nanocrystals for Diffraction-limited <i>in vitro</i> Temperature Sensing Abstract Localized hyperthermia is a promising approach to cancer therapy. However, its clinical potential is limited by heterogeneous heat distribution within tumors, and advanced methods to measure temperature at the sub-micron level are therefore required. To address this challenge, luminescent nanothermometers, such as lanthanide-doped nanocrystals (Ln-NC) operating in the near-infrared (NIR), have been investigated for accurate spatiotemporal thermal monitoring. In this study, the synthesis of neodymium-doped, sodium yttrium fluoride nanocrystals (Nd-NCs) was optimized to achieve high photoluminescence (PL) intensity by adjusting the dopant concentration and by shelling with inert layers. Standard curves for luminescence-based temperature readout were developed using ratiometric analysis of the temperature-dependent PL spectra in the 850-920 nm biological window, showing excellent linearity and high thermal sensitivity. A silica shell was added to the particles and shown to confer excellent aqueous stability and biocompatibility in A549 lung cancer cells. Finally, luminescent thermal readout was demonstrated in vitro in A549 cells by spectrally resolving the diffraction-limited luminescence spots at a single-particle scale over a clinically relevant temperature range from 20-50 °C. The application of the developed nanothermometer as preclinical tools for NP-HT characterization could provide crucial information on the therapeutic temperature achieved in and around the tumor area. This could be key to optimizing NP properties and therapeutic parameters, for the development of viable hyperthermal cancer treatments. Abstract Figure Luminescence ; Materials science ; Dopant ; Yttrium ; Neodymium ; Biocompatibility ; Nanomaterials ; Doping ; Photoluminescence ; Nanotechnology ; Nanocrystal ; Analytical Chemistry (journal) ; Chemical engineering ; Optoelectronics ; Chemistry ; Laser ; Optics ; Oxide ; Organic chemistry Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics ; Photoacoustic and Ultrasonic Imaging
Authors: Mădălina Simona Bălțatu | Petrică Vizureanu | Andrei Victor Sandu
Source: Crystals (article, 2024-03-31)
Field: Materials Science — Biomaterials

Advances in New Functional Biomaterials for Medical Applications In this Special Issue entitled “Advances in New Functional Biomaterials for Medical Applications”, we present a remarkable compilation of research that spans the innovative landscape of biomaterials tailored to enhance medical treatments, diagnostics, and tissue engineering [...] Medical device ; Nanotechnology ; Engineering ethics ; Engineering ; Computer science ; Biomedical engineering ; Materials science Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; Graphene and Nanomaterials Applications
Authors: Benjamin P. Allen | Sabila K. Pinky | Emily E. Beard | Abigail Gringeri | Nicholas Calzadilla | Matthew A. Sanders | Yaroslava G. Yingling | Abigail Knight
Source: ChemRxiv (preprint, 2024-04-08)
Field: Materials Science — Biomaterials

Monomer Architecture as a Mechanism to Control the Self-Assembly of Oligomeric Diblock Peptide-Polymer Amphiphiles Diblock oligomeric peptide-polymer amphiphiles (PPAs) are biohybrid materials that offer versatile functionality by integrating the sequence-dependent properties of peptides with the synthetic versatility of polymers. Despite their potential as biocompatible materials, the rational design of PPAs for assembly into multi-chain nanoparticles remains challenging due to the complex intra- and intermolecular interactions emanating from the polymer and peptide segments. To systematically explore the impact of monomer architecture on nanoparticle assembly, PPAs were synthesized with a random coil peptide (XTEN2) and oligomeric alkyl acrylates with unique side chains: ethyl, tert-butyl, n-butyl, and cyclohexyl. Experimental characterization using electron and atomic force microscopies demonstrated that tail hydrophobicity impacted accessible morphologies. Moreover, characterization of different assembly protocols (i.e., bath sonication and thermal annealing) revealed that certain tail architectures provide access to kinetically trapped assemblies. All-atom molecular dynamics simulations of micelle structure formation unveiled key interactions and differences in hydration states, dictating PPA assembly behavior. These findings highlight the complexity of PPA assembly dynamics and serve as valuable benchmarks to guide the design of PPAs for a variety of applications including catalysis, mineralization, targeted sequestration, antimicrobial activity, and cargo transportation Monomer ; Amphiphile ; Mechanism (biology) ; Self-assembly ; Copolymer ; Polymer chemistry ; Polymer ; Materials science ; Polymer science ; Chemical engineering ; Nanotechnology ; Engineering ; Composite material ; Physics Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Polydiacetylene-based materials and applications
Authors: Hiram Pérez | Diego M. Gil | Rosa M. Gomila | Antonio Frontera
Source: ChemistrySelect (article, 2024-11-26)
Field: Chemistry — Organic Chemistry

Revisiting Metal Dihalide Complexes with Phosphine Ligands: Isostructurality, Steric Effects, Anagostic Interactions, Crystal Voids, and Energetic Calculations Abstract The crystal structures of seven metal dihalide complexes with triphenylphosphine (PPh₃) and two with tribenzylphosphine (PBz₃) have been reanalyzed. The studied complexes include [FeCl₂(PPh₃)₂], [CoCl₂(PPh₃)₂], [CoBr₂(PPh₃)₂], [NiCl₂(PPh₃)₂], [NiBr₂(PPh₃)₂], [NiI₂(PPh₃)₂], [ZnCl₂(PPh₃)₂], [NiCl₂(PBz₃)₂], and [NiBr₂(PBz₃)₂]. A detailed geometric analysis revealed high isostructurality among several pairs. Ligand steric effects were assessed using cone angles and percentage surface coverage. Crystal packing is stabilized by weak C─H⋯π and C─H⋯X (X = Cl, Br, and I) interactions. Notably, [NiCl₂(PBz₃)₂] and [NiBr₂(PBz₃)₂] feature rare intramolecular C─H⋯Ni anagostic interactions. Reduced density gradient (RDG) and noncovalent interaction (NCI) plots confirmed weakly attractive C─H⋯π contacts in all complexes. Void‐volume analysis assessed the mechanical strength of the crystals, while pixel energy and energy frameworks clarified structural stability and dominant interactions. Density Functional Theory (DFT) calculations, along with QTAIM/NCIplot and NBO analyses, as well as electron density (ED) versus electrostatic potential (ESP) plots, were performed to better understand the C─H···Ni interactions and distinguish between agostic and anagostic interactions. Steric effects ; Phosphine ; Chemistry ; Metal ; Crystal (programming language) ; Crystal structure ; Computational chemistry ; Stereochemistry ; Crystallography ; Organic chemistry ; Catalysis Organometallic Complex Synthesis and Catalysis ; Crystallography and molecular interactions ; Asymmetric Hydrogenation and Catalysis
Authors: Tom Roussel | Twiany Cruz-Dubois | Béatrice Louis | Erik Laurini | Ling Ding | Laure Balasse | Vincent Nail | Françoise Dignat‐George | Suzanne Giorgio | Sabrina Pricl | Benjamin Guillet | Philippe Garrigue | Ling Peng
Source: Journal of Materials Chemistry B (article, 2024-12-17)
Field: Materials Science — Polymers and Plastics

Impact of inner hydrophobicity of dendrimer nanomicelles on biodistribution: a PET imaging study Self-assembly is a powerful strategy for building nanosystems for biomedical applications. We have recently developed small amphiphilic dendrimers capable of self-assembling into nanomicelles for tumor imaging. In this context, we studied the impact of increased hydrophobicity of the amphiphilic dendrimer on hydrophilic/hydrophobic balance and consequently on the self-assembly and subsequent biodistribution. Remarkably, despite maintaining the exact same surface chemistry, similar zeta potential, and small size, the altered and enlarged hydrophobic component within the amphiphilic dendrimer led to enhanced stability of the self-assembled nanomicelles, with prolonged circulation time and massive accumulation in the liver. This study reveals that even structural alteration within the interior of nanomicelles can dramatically impact biodistribution profiles. This finding highlights the deeper complexity of rational design for nanomedicine and the need to consider factors other than surface charge and chemistry, as well as size, all of which significantly impact the biodistribution of self-assembling nanosystems. Biodistribution ; Dendrimer ; Amphiphile ; Materials science ; Nanotechnology ; Micelle ; Chemistry ; Polymer chemistry ; Organic chemistry ; Copolymer ; Polymer ; Biochemistry ; Composite material Dendrimers and Hyperbranched Polymers ; Polymer Surface Interaction Studies ; Nanoparticle-Based Drug Delivery