Results 151 to 160 of about 22,450 (237)

Halogen Bonds under Electric Field with Quantum Accuracy and Relativistic Basis Sets. [PDF]

J Phys Chem A
Ottanà G, Mastronardo S, Eminger P, Mráziková K, Trusso S, Saija F, Ferus M, Monsù Scolaro L, Xie J, Tommasini M, Cassone G.   +10 more
europepmc   +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

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

Supramolecular covalency of halogen bonds revealed by NMR contact shifts in paramagnetic cocrystals. [PDF]

Chem Sci
Sasikumar A, Novotný J, Chyba J, Kobera L, Marek R.   +4 more
europepmc   +1 more source

The Balance between Hydrogen Bonds, Halogen Bonds, and Chalcogen Bonds in the Crystal Structures of a Series of 1,3,4-Chalcogenadiazoles. [PDF]

Molecules, 2021
De Silva V, Averkiev BB, Sinha AS, Aakeröy CB.   +3 more
europepmc   +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

Synthon Substitution via C-I···π and C-I···N Halogen Bonds in Cocrystals of Anthracene-Based Organic Semiconductor Isosteres. [PDF]

Cryst Growth Des
Bondarenko I, Ahuja S, Patrick BO, Campillo-Alvarado G.   +3 more
europepmc   +1 more source

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

Catalytic Oxidation of Carbon-Halogen Bonds by Water with H₂ Liberation. [PDF]

J Am Chem Soc
You C, Lu L, Milstein D.
europepmc   +1 more source

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