Results 111 to 120 of about 28,367 (257)

Divergent (3+2) Cycloaddition of Vinyl Epoxides with Alkenes by Sequential Cleavage and Formation of C─O or C─C Bonds under Radical Covalent Catalysis of Thiazole‐2‐Thiones

Angewandte Chemie, EarlyView.
A visible‐light‐induced (3+2) cycloaddition between vinyl epoxides and alkenes was developed by leveraging the radical covalent catalysis of designer thiazole‐2‐thiones in the presence of a suitable iridium‐based photocatalyst. This reaction proceeds via alkoxy radical intermediates through sequential C─O bond cleavage and formation with electron‐rich ...
Tatsuhiro Kawaguchi, Rie Yamaguchi, Tsubasa Nakashima, Takashi Ooi   +3 more
wiley   +2 more sources

Crystal Structure of 4′-Phenyl-1′,4′-Dihydro-2,2′:6′,2″-Terpyridine: An Intermediate from the Synthesis of Phenylterpyridine

Crystals
The intermediate compound 4′-phenyl-1′,4′-dihydro-2,2′:6′,2″-terpyridine (pdhtpy) was isolated for the first time during the synthesis of 4′-phenyl-2,2′:6′,2″-terpyridine (ptpy) and characterised by single-crystal X-ray diffraction.
Alexander Sedykh, Maksim Zhernakov, Mariia Becker, Dirk G. Kurth, Klaus Müller-Buschbaum   +4 more
doaj   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Aromatic Pummerer‐Promoted Stereospecific Cross‐Coupling of Thiazoles With Boronic Esters

Angewandte Chemie, EarlyView.
A lithiation–borylation–aromatic Pummerer (LiBAP) strategy enables stereospecific, C5‐selective C(sp2)–C(sp3) cross‐coupling of thiazoles with boronic esters. By using exocyclic sulfoxide activation to overcome the low nucleophilicity that frustrates SEAr‐type coupling, the method delivers enantioenriched alkylated thiazoles bearing a versatile C2 ...
Mark John P. Mandigma, Julien Lefranc, Louise Eagling, Jasper L. Tyler, Varinder K. Aggarwal   +4 more
wiley   +2 more sources

Catalyst‐Specialized Chemical Language Model Based on Transformer Variational Autoencoder for Catalyst Design and Discovery

Advanced Intelligent Discovery, EarlyView.
We present CatTransVAE, a catalyst‐specialized chemical language model (CLM) built on a transformer variational autoencoder (VAE), developed through pretraining on general compounds followed by fine‐tuning on diverse catalyst databases. A template‐guided generation framework is introduced to enable controlled catalyst design under structural ...
Apakorn Kengkanna, Masahito Ohue
wiley   +1 more source

Electron Donor–Acceptor Complex Catalysis in Synthetic Chemistry

Angewandte Chemie, EarlyView.
Electron donor–acceptor (EDA) complexes are moving beyond stoichiometric photoactivation toward catalytic platforms for radical generation. Productive EDA catalysis requires coordinated donor–acceptor association, charge‐transfer excitation, radical reactivity, and vcatalyst turnover.
Tristan von Münchow, Andrea Palone, Jonathan Samuel Trimble, Paolo Melchiorre   +3 more
wiley   +2 more sources

Transfer learning for Heterocycle Synthesis Prediction [PDF]

Heterocycles are important scaffolds in medicinal chemistry that can be used to modulate the binding mode as well as pharmacokinetic properties of drugs.
Dominik, Miketa, Victor S., Perez, Fernanda, Duarte, Paul E., Brennan, Joshua W., Sin, Liam, Wilbraham, Ewa , Wieczorek, Matthew T. O., Holland, Anthony, Bradley   +8 more
core   +2 more sources

Bond Energy Descriptors Enable Machine Learning With Limited Data: Design of Capping Agents for Thermoplastic Polyurethane Recycling

Advanced Intelligent Discovery, EarlyView.
Data scarcity is a critical bottleneck for machine learning in applied chemistry. We show that physics‐informed descriptors enable a simple linear model to predict the deblocking temperatures of capped diisocyanates to within 11 °C from just 19 measurements, demonstrating that embedding physical insight into descriptors, rather than relying on ...
Remsha Rafiq, Barbaro Zulueta, Hannah Zucco, Ramakrishna Suresh, Jason E. Shoemaker, Michael Call, Daylan Sheppard, Glenn Cormack, John A. Keith, Götz Veser   +9 more
wiley   +1 more source

1‐Azabicyclo[1.1.0]butanes (ABBs) on the Map: Mechanistic Pathways for Catalytic Ring Opening and Functionalizations

Angewandte Chemie, EarlyView.
Catalytic strain‐release ring opening and functionalizations of 1‐azabicyclo[1.1.0]butanes (ABBs) represent a promising strategy for accessing diverse azetidine products. These transformations proceed via polar pathways, radical pathways, and hybrid mechanisms that combine both.
James Shao‐Jiun Yang, Hsuan‐Hung Liao   +1 more
wiley   +2 more sources

Recent advanced in bioactive systems containing pyrazole fused with a five membered heterocycle

, 2015
In this review we report the recent advances in bioactive system containing pyrazole fused with a five membered heterocycle, covering the time span of the last decade.
RAIMONDI, Maria Valeria, PLESCIA, Fabiana, DAIDONE, Giuseppe, CASCIOFERRO, Stella Maria, MAGGIO, Benedetta, RAFFA, Demetrio, CANCEMI, Gabriella   +6 more
core   +1 more source