Results 11 to 20 of about 525 (98)

Artificial Intelligence Predictions in Huge Chemical Spaces: Chiroptical Properties of [6]-helicene Family. [PDF]

Adv Sci (Weinh)
This study shows that a local, data‐driven AI model can accurately predict diverse optical and chiroptical properties of [6]helicenes using information from close structural neighbours. Combined with genetic algorithms, it enables inverse design for tailored properties, establishing practical structure–property rules for efficient molecular discovery ...
Uceda RG, Míguez-Lago S, Cruz CM, Pérez-Cañedo B, Gijón A, Álvarez de Cienfuegos L, Mota AJ, Miguel D, Cuerva JM.   +8 more
europepmc   +2 more sources

Kinetic Analysis of Transmetalation at Prototypical Nickel(II) Catalyst Species: Rates, Mechanisms, and Implications for Catalysis

Angewandte Chemie, EarlyView.
A 31P{1H} NMR method enabling direct measurement of transmetalation at Ni(II) is disclosed, providing an extensive kinetic dataset. Rates span five orders of magnitude and exhibit strong ligand dependence, with monodentate ligands promoting transmetalation.
Nicholas S. D. Solomon, Xuechun Huang, Christopher Richardson, Sinead T. Keaveney   +3 more
wiley   +2 more sources

Nickel‐Catalyzed Three‐Component Difluoroalkylation‐Amination for the Direct Access to Anti‐Inflammatory β‐Difluoroalkyl Amines

Advanced Science, EarlyView.
A nickel‐catalyzed three‐component reductive fluoroalkylation‐amination strategy of N‐vinylamides for the direct access to the α‐amidyl‐β‐difluoroalkyl amines was reported here. The synthetic method features with broad substrate scope, mild conditions, high functional group tolerance, and convenience to handle.
Chang Xu, Fangting Ma, Fan Ding, Luyan Wang, Yunxi Li, Yunzhi He, Xingang Zhang, Siyu He, Dandan Liu   +8 more
wiley   +1 more source

Cross‐Dehydrogenative Coupling Reactions With Redox‐Active Guanidine Reagents

Chemistry – A European Journal, EarlyView.
ABSTRACT Cross‐dehydrogenative coupling (CDC) reactions are attractive and environmentally friendly ways to form new C‐C and other element‐element bonds. Here, we report the first CDC reactions triggered by a redox‐active guanidine reagent. N‐phenyltetrahydroisoquinoline and derivatives with electron‐donating and withdrawing substituents at the N ...
Petra Walter, Olaf Hübner, Hans‐Jörg Himmel   +2 more
wiley   +1 more source

Modular One‐Pot Access to π‐Expanded Tetrakis(Phenothiazinyl)‐Silanes With Broadly Tunable Redox and Emission Properties

Chemistry – A European Journal, EarlyView.
A library of 21 tetrakis(phenothiazinyl)‐substituted silanes with broadly variable substituent decoration, which are fully reversible multistage redox systems with intense tunable emission from deep blue to yellow–green (441–533 nm), was rapidly synthesized by bromine–lithium exchange/borylation–Suzuki coupling of tetrakis(4‐bromophenyl)silane or by ...
Thomas P. M. Merke, Lysander Presser, Leonard Karl, Christian Ganter, Thomas J. J. Müller   +4 more
wiley   +1 more source

Linear and Two‐Dimensional Infrared Spectroscopy of the Multifunctional Vibrational Probe, 3‐(4‐Azidophenyl) Propiolonitrile. Deperturbing a Fermi Triad by Isotopic Substitution

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
Linear infrared spectroscopy combined with isotope labeling and density functional theory unravels the origin of a Fermi triad in a multifunctional vibrational chromophore. Ultrafast 2DIR‐spectroscopy reports directly on the dynamics and the intramolecular vibrational energy flow pathways in the isotopically deperturbed system. Abstract Infrared probes
Claudia Gräve, Jörg Lindner, Stefan Flesch, Luis I. Domenianni, Peter Vöhringer   +4 more
wiley   +1 more source

Outer‐Sphere Tuning of Synthetic Iron–Sulfur Clusters Within Nanoscale Cage Frameworks

Small, EarlyView.
Noncovalent encapsulation of a synthetic iron–sulfur cluster within hydrophobic, naphthalenediimide (NDI)‐paneled cages is shown to lead to dramatic changes in the electronic structure and covalency of the Fe─S core. ABSTRACT As atomic‐scale archetypes for multi‐electron transfer, iron–sulfur clusters are compelling candidates for the design of redox ...
Rupal Baliyan, Shelby T. Davis, Jan‐Niklas Boyn, Gwendolyn A. Bailey   +3 more
wiley   +1 more source

Probing 5‐Nitroimidazole‐Triazole Hybrids as Potential Anti‐Kinetoplastid Agents: Synthesis and In Vitro Efficacy

ChemMedChem, Volume 21, Issue 13, 14 July 2026.
A series of 5‐nitroimidazole‐1,2,3‐triazole hybrids was synthesised and evaluated for antitrypanosomatid activity to assess their potential as treatments against leishmaniasis and trypanosomiasis. No notable in vitro activity against Leishmania was detected.
Liandi Ferreira, Gideon D. Badenhorst, Janine Aucamp, Keisuke Suganuma, David D. N’Da   +4 more
wiley   +1 more source

Monosubstituted N‐Arylhydroxylamine Chemistry: Integrating Contemporary Synthetic Approaches for the Efficient Construction of Diverse Heterocyclic Scaffolds

Chemistry – A European Journal, Volume 32, Issue 26, 11 July 2026.
Monosubstituted N‐arylhydroxylamines represent a unique subclass of hydroxylamines that act as pivotal intermediates in redox transformations and as versatile platforms for further synthetic transformations. They serve as key building blocks in the synthesis of architecturally complex heterocycles and other valuable organic compounds.
Michael G. Kallitsakis, Kyriakos D. Nikopoulos, Ioannis N. Lykakis   +2 more
wiley   +1 more source

Asymmetric α‐Alkylation With Activated and Unactivated Electrophiles by a Highly Productive and Recyclable Lewis Acid/Imidazolium Catalyst

Angewandte Chemie International Edition, Volume 65, Issue 27, 1 July 2026.
An air‐stable, easily prepared, bifunctional Cu(II)/imidazolium complex enables highly enantioselective α‐alkylation of 1,3‐dicarbonyls with outstanding productivity (TON up to 1740). Highlights include broad electrophile scope spanning π‐activated and nonactivated reagents, stereo‐retentive allylation, simple catalyst synthesis, and efficient catalyst
Johanna Haußmann, Alexander Beck, Dominik Hornung, Michael Mistele, Alexander Allgaier, Wolfgang Frey, Joris van Slageren, Johannes Kästner, René Peters   +8 more
wiley   +1 more source