Results 161 to 170 of about 19,455 (274)

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Pd/C‐Catalyzed Hydrogenation of CF3‐, CF2H‐, and CF2CO2Et‐containing Pyridines: A Robust Method for Highly Functionalized containing Piperidines

Angewandte Chemie, EarlyView.
A robust and efficient method to access diversely functionalized fluorinated piperidines was developed. The approach features the hydrogenation of polysubstituted pyridines bearing CF3, CF2H, and CF2CO2Et substituents using an inexpensive, readily available heterogeneous Pd/C catalyst under air‐ and moisture‐tolerant conditions, offering an appealing ...
Thibaud Charvillat, Patrick Bernardelli, Marc Daumas, Xavier Pannecoucke, Vincent Ferey, Hassan Oulyadi, Muriel Sebban, Tatiana Besset   +7 more
wiley   +2 more sources

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

[O─I─O]+ Halogen‐Bonded Complexes of Pyridine N‐Oxides

Angewandte Chemie, EarlyView.
The missing puzzle of 3‐center‐4‐electron halogen‐bonded complexes viz. [O─I─O]+ of pyridine N‐oxides are structurally characterized by x‐ray diffraction. Monodentate N‐oxide O‐atom acts as the halogen bond acceptor. Their solution complexations are characterized by 15N NMR spectroscopy.
Rakesh Puttreddy, Sergi Burguera, Antonio Frontera, Kari Rissanen   +3 more
wiley   +2 more sources

Direct Regioselective para‐Fluorination via I(I)/I(III) Catalysis

Angewandte Chemie, EarlyView.
A direct, para‐selective fluorination by I(I)/I(III) catalysis is disclosed that does not require substrate pre‐functionalization. This strategy leverages the Leonard link inherent to phenylpropanoate and phenylpropanamides to promote a spirocyclization/para‐selective sequence. The C3‐side chain maps onto a range of common drug scaffolds and allows the
Christoph Roblick, Julian D. Bendix, Timothy A. Hilton, Kathrin Bussmann, Constantin G. Daniliuc, Ryan Gilmour   +5 more
wiley   +2 more sources

Kinetically Stable Boron‐Heteroatom Bonds

Angewandte Chemie, EarlyView.
This study investigates the kinetic stability of boron‐heteroatom bonds in N‐methyliminodiacetic acid (MIDA) boronates. The hemilabile nature of the ligand enables the synthesis of molecules that would otherwise be considered too hydrolytically labile. Depending on the structure, acid‐promoted migration of the boryl group was found to produce compounds
Alina Trofimova, Ben Zhen Huang, Harjeet S. Soor, Brandon White, Aleksandra Holownia, Yury Lebedev, Alan J. Lough, Travis Dudding, Andrei K. Yudin   +8 more
wiley   +2 more sources

Chelation Drives Surface Substitution in Hybrid‐MXenes

Angewandte Chemie, EarlyView.
We demonstrate ethylenediamine‐derived bidentate binding on Ti3C2 by controlled deprotonation of ─NH2 groups during reaction with Ti3C2Br2. XRD, XPS, ssNMR, STEM, DFT, and INS confirm the bidentate coordination and the superior stability of chelating modes, while AIMD reveals proton transfer and new surface imine–Ti bonding mode.
Vikash Khokhar, Young‐Hwan Kim, Abu Rashed Md. Shawon, Fatemeh Karimi, Danial Zangeneh, Yongqiang Cheng, Chang Liu, Murillo Longo Martins, Alexander S. Filatov, Robert F. Klie, Aaron J. Rossini, John S. Anderson, Dmitri V. Talapin, De‐en Jiang   +13 more
wiley   +2 more sources

Redox activation of halogen-bonding catalysts for organic synthesis. [PDF]

Chem Sci
Groni S, Akbaba S, Otgonbayar U, Forté J, Huber SM, Kasemthaveechok S, Schöllhorn B, Fave C.   +7 more
europepmc   +1 more source

Probing Weak Halogen Bonding in Aqueous Solution. [PDF]

J Am Chem Soc
Herbst MA, Wu L, Woordes YT, Peintner S, Xin J, Boeckler FM, Xu Z, Zhu W, Navarro-Vázquez A, Erdelyi M.   +9 more
europepmc   +1 more source

Tailoring Photochromism Beyond Human Eye Visibility: On/Off Switchable NIR Absorption in an Aluminosilicate

Angewandte Chemie, EarlyView.
A new photochromic material was developed. Its on/off‐switchable absorption band is situated completely outside the human eye's visibility, in the near‐infrared (NIR) region, a feature never reported before. The photochromism mechanism in this aluminosilicate is elucidated by combining experimental as well as computational results, and the material's ...
Bettiina Muurinen, Hannah Byron, Teppo Kreivilä, Roosa Vastamäki, Sami Vuori, Tomasz Galica, Ian P. Machado, Sari Granroth, Basit Ali, Maarit Karppinen, Ivo Heinmaa, Milica Todorović, Raphael Rullan, Stephan Steinmann, Tangui Le Bahers, Mika Lastusaari   +15 more
wiley   +2 more sources