Hervé and Krebs Type Magnetic Polyoxometalate Dimers DOI Open Access
Aleksandar Kondinski, Abhishek Banerjee, Sib Sankar Mal

et al.

Published: July 4, 2022

Lacunary polyoxometalates (POMs) are negatively charged metal−oxo clusters, formally obtained from plenary topologies via fragment removal. Owing to the removal, lacunary POMs archetypes rich in nucleophilic terminal oxo ligands, making them suitable for post-synthetic coordination with various heterometals. Trilacunary heteropolytungstates (het-ero-POTs) based on bowl-shaped {W9O30} framework incorporating a central lone-pair containing {XO3} hetergroup (X = AsIII, SbIII, and BiIII) function as all-inorganic scaffolds that presence of d-block metal cations typically construct sandwich-like dimers Hervé and/or Krebs. Herein we review preparative approaches, compositional magnetic versatility constructing Krebs type discuss prospective use POMtronics.

Language: Английский

Optical Phenomena in Molecule-Based Magnetic Materials DOI Creative Commons
Jakub J. Zakrzewski, Michał Liberka, Junhao Wang

et al.

Chemical Reviews, Journal Year: 2024, Volume and Issue: 124(9), P. 5930 - 6050

Published: April 30, 2024

Since the last century, we have witnessed development of molecular magnetism which deals with magnetic materials based on species, i.e., organic radicals and metal complexes. Among them, broadest attention was devoted to molecule-based ferro-/ferrimagnets, spin transition materials, including those exploring electron transfer, nanomagnets, such as single-molecule magnets (SMMs), qubits, stimuli-responsive materials. Their physical properties open application horizons in sensors, data storage, spintronics, quantum computation. It found that various optical phenomena, thermochromism, photoswitching characteristics, luminescence, nonlinear chiroptical effects, well responsivity external stimuli, can be implemented into Moreover, fruitful interactions these effects provide new cross-effects multifunctionality, enriching applications optical, electronic, devices. This Review aims show scope phenomena generated recent advances areas high-temperature photomagnetism, thermometry utilizing SMMs, addressability magneto-chiral dichroism, opto-magneto-electric multifunctionality. These findings are discussed context types accessible for classes

Language: Английский

Citations

36
A dynamic knowledge graph approach to distributed self-driving laboratories DOI Creative Commons
Jiaru Bai, Sebastian Mosbach, Connor J. Taylor

et al.

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: Jan. 23, 2024

Abstract The ability to integrate resources and share knowledge across organisations empowers scientists expedite the scientific discovery process. This is especially crucial in addressing emerging global challenges that require solutions. In this work, we develop an architecture for distributed self-driving laboratories within World Avatar project, which seeks create all-encompassing digital twin based on a dynamic graph. We employ ontologies capture data material flows design-make-test-analyse cycles, utilising autonomous agents as executable components carry out experimentation workflow. Data provenance recorded ensure its findability, accessibility, interoperability, reusability. demonstrate practical application of our framework by linking two robots Cambridge Singapore collaborative closed-loop optimisation pharmaceutically-relevant aldol condensation reaction real-time. graph autonomously evolves toward scientist’s research goals, with effectively generating Pareto front cost-yield three days.

Language: Английский

Citations

24
Chemical Species Ontology for Data Integration and Knowledge Discovery DOI Creative Commons
Laura Pascazio, Simon D. Rihm,

Ali Naseri

et al.

Journal of Chemical Information and Modeling, Journal Year: 2023, Volume and Issue: 63(21), P. 6569 - 6586

Published: Oct. 26, 2023

Web ontologies are important tools in modern scientific research because they provide a standardized way to represent and manage web-scale amounts of complex data. In chemistry, semantic database for chemical species is indispensable its ability interrelate infer relationships, enabling more precise analysis prediction behavior. This paper presents OntoSpecies, web ontology designed their properties. The serves as core component World Avatar knowledge graph chemistry domain includes wide range identifiers, physical properties, classifications applications, spectral information associated with each species. provenance attribution metadata, ensuring the reliability traceability Most about sourced from PubChem ChEBI data on respective compound pages using software agent, making OntoSpecies comprehensive able solve novel types problems field. Access this reliable source provided through SPARQL end point. example use cases demonstrate contribution solving tasks that require integrated semantically searchable approach presented represents significant advancement field management, offering powerful tool representing, navigating, analyzing support research.

Language: Английский

Citations

23
Leveraging machine learning in porous media DOI Creative Commons
Mostafa Delpisheh, Benyamin Ebrahimpour,

Abolfazl Fattahi

et al.

Journal of Materials Chemistry A, Journal Year: 2024, Volume and Issue: 12(32), P. 20717 - 20782

Published: Jan. 1, 2024

Evaluating the advantages and limitations of applying machine learning for prediction optimization in porous media, with applications energy, environment, subsurface studies.

Language: Английский

Citations

10
Aluminum Cluster Molecular Ring-Based Heterometallic Framework Materials for Iodine Capture DOI

S. Sui,

Wei Lv, Yonghong Tian

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 7, 2025

With the development of nuclear industry, risk elements that are difficult to degrade in fission has been gradually increasing. Therefore, efficient capture iodine (I2) attracted considerable attention recent years. The aluminum cluster-based metal framework materials show great advantage adsorption due designable pore sizes, excellent physicochemical stability, and cheap raw materials. Herein, two cases heterometal materials, [Al10CuI2I2(CH3O)20(INA)10]n (1) [Al3CuI0.5CuII0.25(INA)3(CH3O)6·Cl0.75]n (2), were assembled by isonicotinic acid (HINA), isopropoxide, CuI. Their structures feature ringy Al10 Al12 clusters as secondary building units (SBUs) Cu/CuI-pyridine linkers. Moreover, they can from cyclohexane solution with high elimination rates uptake amounts (93%, 0.772 g/g for 1; 98%, 0.810 2). better I2 performance 2 may be ascribed its larger volume than compound 1.

Language: Английский

Citations

1
Functional Post-Synthetic Chemistry of Metal–Organic Cages According to Molecular Architecture and Specific Geometry of Origin DOI Creative Commons
Rodrigo Cué-Sampedro, José Antonio Sánchez-Fernández

Molecules, Journal Year: 2025, Volume and Issue: 30(3), P. 462 - 462

Published: Jan. 21, 2025

Metal–organic cages (MOCs) are discrete supramolecular entities consisting of metal nodes and organic connectors or linkers; MOCs noted for their high porosity processability. Chemically, they can be post-synthetically modified (PSM) new functional groups introduced, presenting attractive qualities, it is expected that properties will differ from those the original compound. This why highly regarded in fields biology chemistry. The present review deals with current PSM strategies used MOCs, including covalent, coordination, noncovalent methods structural benefits. main emphasis this to show what extent under circumstances a MOC designed obtain tailored geometric architecture. Although sometimes unclear when examining systems, particularizing design systematic approaches development characterization families provides insights into structure–function relationships, which guide future developments.

Language: Английский

Citations

1
Digital Metallo‐Supramolecular Chemistry DOI Creative Commons
Aleksandar Kondinski

ChemistryEurope, Journal Year: 2025, Volume and Issue: unknown

Published: March 5, 2025

Abstract Metal‐organic cages (MOCs) are supramolecular assemblies designed through complex chemical and spatial reasoning. While creativity modelling have advanced greatly the engineering of new functional MOCs, their synthesis characterisation remained labour‐intensive. Recently, Cooper group developed a self‐driving laboratory system that automates building units host‐guest derivatives, benchtop instrumentation, robotics, heuristic decision‐making. The overall provides critical step towards merging digital chemistry.

Language: Английский

Citations

1
Metal-Organic Polyhedra (MOPs) as emerging class of metal-organic frameworks for CO2 photocatalytic conversions: Current trends and future outlook DOI Creative Commons
Adedapo O. Adeola, Joshua O. Ighalo, Pannan I. Kyesmen

et al.

Journal of CO2 Utilization, Journal Year: 2024, Volume and Issue: 80, P. 102664 - 102664

Published: Jan. 6, 2024

Metal-Organic Polyhedra (MOP) is a relatively new class of metal-organic frameworks, and their budding application as photocatalysts for catalytic conversion CO2 with high activity specificity has been reported in the last five years. However, challenges such stability, deactivation active sites, reusability concerns limit industrial application. To mitigate these challenges, post-synthetic modifications (PSM) MOP have proven useful without significantly altering framework. PSM can occur at metal centres, organic linkers, via salt metathesis/ion exchange. These three scenarios are discussed, photosensitive modifiers highlighted. This study also highlights potential homogeneous catalysts to form chemical bonds or within heterogeneous MOPs improve transformation CO formic acid 131 h-1 76 turnover frequencies, respectively. There surge published articles on functionalized energy storage, sensors, membrane separation hydrogels, dendrimers, hybrid composites other heterostructures. suggests enormous building blocks porous materials. Hence, development stable one-pot synthesis techniques industrial-scale applications green production environmental remediation should be further investigated.

Language: Английский

Citations

8
Self-Assembly of Chiral Porous Metal–Organic Polyhedra from Trianglsalen Macrocycles DOI Creative Commons
Donglin He, Heng Ji, Tao Liu

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: 146(25), P. 17438 - 17445

Published: June 11, 2024

Metal-organic polyhedra (MOPs) can exhibit tunable porosity and functionality, suggesting potential for applications such as molecular separations. MOPs are typically constructed by the bottom-up multicomponent self-assembly of organic ligands metal ions, final functionality be hard to program. Here, we used trianglsalen macrocycles preorganized building blocks assemble octahedral-shaped MOPs. The resultant inherit most properties macrocyclic ligands, including their well-defined cavities chirality. As a result, in could tuned modifying structure macrocycle blocks. Using this strategy, systematically enlarge size from 26.3 32.1 Å increasing size. family shows experimental surface areas up 820 m

Language: Английский

Citations

8
Leveraging Text-to-Text Pretrained Language Models for Question Answering in Chemistry DOI Creative Commons
Dan Tran, Laura Pascazio, Jethro Akroyd

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(12), P. 13883 - 13896

Published: March 12, 2024

In this study, we present a question answering (QA) system for chemistry, named Marie, with the use of text-to-text pretrained language model to attain accurate data retrieval. The underlying store is "The World Avatar" (TWA), general world consisting knowledge graph that evolves over time. TWA includes information about chemical species such as their and physical properties, applications, classifications. Building upon our previous work on KGQA advanced version Marie leverages fine-tuned Flan-T5 seamlessly translate natural questions into SPARQL queries no separate components entity relation linking. developed QA demonstrates competence in providing results complex involve many hops well showcasing ability balance correctness speed real-world usage. This new approach offers significant advantages prior implementation relied embedding. Specifically, updated boasts high accuracy great flexibility accommodating changes evolution stored without necessitating retraining. Our evaluation underscore efficacy improved system, highlighting its superior compared predecessor.

Language: Английский

Citations

6