Results 81 to 90 of about 78,399 (204)

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

P‐Directed and Lewis Acid‐Assisted Pd‐Catalyzed Si─Me Bond Activation Enabling Alkyl Exchange at Silicon

Angewandte Chemie, EarlyView.
A new type of Si─Me bond activation enabling catalytic alkyl exchange at Si was developed. It involves a P‐directing group and Pd─Lewis acid cooperation. It enables the conversion of Me3SiCl into silanols with three different organic substituents. ABSTRACT A novel mode of Si─Me bond activation has been unveiled through the cooperative action of a P ...
Hajime Kameo, Kanta Oishi, Keitaro Yamanaka, Akihiro Mushiake, Hiroyuki Matsuzaka, Didier Bourissou   +5 more
wiley   +2 more sources

Magnetic BiFeO3 nanoparticles: a robust and efficient nanocatalyst for the green one-pot three-component synthesis of highly substituted 3,4-dihydropyrimidine-2(1H)-one/thione derivatives

Scientific Reports
In this research, magnetic bismuth ferrite nanoparticles (BFO MNPs) were prepared through a convenient method and characterized. The structure and morphological characteristics of the prepared nanomaterial were confirmed through analyses using Fourier ...
Safa Hanifi, Mohammad G. Dekamin, Mohammad Eslami   +2 more
doaj   +1 more source

Second‐Sphere Aromatic Substitutions That Tune H‐Atom Transfer Reactivity Observed for a Series of S = 1 Nonheme FeIV=O Complexes: An Enthalpy‐Entropy Compensation Effect

Angewandte Chemie, EarlyView.
A series of oxoiron(IV) complexes was synthesized to determine the impact of electronically tuned aromatic substitution in the secondary sphere of the ligand. Despite possessing identical electronic properties, they show significant differences in C─H oxidation reactions.
Abhishek Das, Jin Xiong, Victor G. Young Jr., Yisong Guo, Marcel Swart, Lawrence Que Jr.   +5 more
wiley   +2 more sources

Cysteine Thioaldehydes: Photolytic Generation, Reactivity, and Biological Implications

Angewandte Chemie, EarlyView.
Photolysis of cysteine phenacylsulfides bearing non‐conjugating electron‐withdrawing substituents leads to high conversions into cysteine thioaldehydes through a Norrish type‐II pathway. This methodology enabled the study of the aqueous reactivity of these important biosynthetic intermediates, which, depending on peptide sequence, pH and buffer ...
Ardra Karthika, Matthew Murray, Guillermo Palop, Lee‐Ann J. Keane, Patrick McArdle, Nicholas D. J. Yates, Christopher D. Spicer, Alison Parkin, Martin A. Fascione, Eddie L. Myers   +9 more
wiley   +2 more sources

Magnetic BiFeO3 nanoparticles as a sustainable and efficient catalyst for the green synthesis of highly substituted imidazole derivatives

Scientific Reports
This study reports the use of magnetic bismuth ferrite, BiFeO₃, nanoparticles (BFO MNPs), as a robust and eco-friendly catalyst, for the one-pot, mild synthesis of highly substituted imidazole derivatives under solvent-free conditions, thus avoiding ...
Safa Hanifi, Mohammad G. Dekamin, Mohammad Eslami   +2 more
doaj   +1 more source

Direct Access to Chiral Piperidines by Enantioselective HAT‐Initiated C(sp3)─H Oxidation

Angewandte Chemie, EarlyView.
The direct desymmetrization of piperidines is achieved through manganese‐catalyzed enantioselective α‐C(sp3)─H oxidation with hydrogen peroxide, affording versatile chiral N,O‐acetals in good yields and with high enantio‐ and diastereoselectivity. These intermediates provide access to diverse functionalized piperidines with retention of chirality ...
Sethuraman Muthuramalingam, Josep M. Luis, Arnau Call, Quentin Lefebvre, Matthew S. Sigman, Miquel Costas   +5 more
wiley   +2 more sources

Enhancement of Dissymmetry Factors Through Axial Elongation of Hetero[n]helicenes

Angewandte Chemie, EarlyView.
A benzofuran scaffolding strategy enables the synthesis of hetero[9]‐, [12]‐, and [15]helicenes. Structural and chiroptical analyses demonstrate that systematic axial elongation increases helical distortion and significantly amplifies luminescence dissymmetry.
Jeppe S. Mogensen, Christoffer Bræstrup, Christoffer Warming, Georg I. Junker, Yann Lie, Mathias Hermann, Kurt V. Mikkelsen, Michael Pittelkow   +7 more
wiley   +2 more sources

CuO stabilized on magnetic decorated GO nanosheets for efficient synthesis of 3,4-dihydropyrimidine-2(1H)-one/thione and 1,4-dihydropyridine derivatives under green conditions

Scientific Reports
This study presents a green, efficient and sustainable method for synthesizing biologically active 3,4-dihydropyrimidine-2(1H)-one/thione (3,4-DHPMs/3,4-DHPMTs) and 1,4-dihydropyridine (1,4-DHPs) heterocycles.
Mohammad G. Dekamin, Mohammad Eslami, Elham Mahdavi   +2 more
doaj   +1 more source

Sustainable synthesis of antibacterial 3-aryl-2H-benzo[b,1,4]oxazin-2-ones via SNAr Csp2–Csp2 coupling

Frontiers in Chemistry
IntroductionThe increasing prevalence of antibiotic-resistant pathogens necessitates the urgent development of new antibacterial agents. Concurrently, synthetic chemistry is moving towards more sustainable practices that minimize environmental impact ...
Fatemeh Salehzadeh, Maryam Esmkhani, Milad Noori, Shahrzad Javanshir, Aida Iraji, Aida Iraji, Mohammad Mahdavi   +6 more
doaj   +1 more source