Results 11 to 20 of about 202,211 (159)

Fluoride-Transfer Asymmetric Allylic Alkylation Enables Regiodivergent, Stereoselective Cross-Electrophile Coupling. [PDF]

Angew Chem Int Ed Engl
We report a fluoride‐transfer asymmetric allylic alkylation (AAA) in which all reagent atoms, including the leaving group, are incorporated into the products. This atom‐efficient AAA protocol enables the cross‐electrophile coupling of allyl fluorides and gem‐difluoroalkenes, providing a catalyst‐controlled, regiodivergent, and stereoselective access to
Duran J, Moldoveanu VG, Barroso C, Pereira GA, Limburg B, Companyó X.   +5 more
europepmc   +3 more sources

The (Anti)aromatic Properties of Cyclo[n]Carbons: Myth or Reality? [PDF]

J Comput Chem
Small neutral cyclo[n]carbons (n < 24) possess only weak aromatic or antiaromatic character, with low stabilization energies and moderate electron delocalization, while the characteristics of larger systems allow them to be classified as non‐aromatic.
Stasyuk OA, George G, Curutchet C, Plasser F, Stasyuk AJ.   +4 more
europepmc   +2 more sources

Selective Hydrodemethylation of Methylalkylbenzenes on Potassium Hydride. [PDF]

Angew Chem Int Ed Engl
Selective catalytic hydrodealkylation of methylalkylbenzenes on carbon‐supported potassium hydride is reported. The reaction exhibits a reactivity trend of 1° ∼ 2° ∼ 3° < CH3, which is opposite to traditional dealkylation and hydrodealkylation. DFT calculations on the (001) facet of KH with ortho‐ethyltoluene suggest that selectivity is controlled by ...
Tian P, Figueras-Valls M, Chang F, Viñes F, Illas F, Fedorov A.   +5 more
europepmc   +3 more sources

Pd/Cu Single Atom Alloys for Selective Alcohol Dehydrogenation: From Single Crystalline to Nanostructured Model Catalysts. [PDF]

Angew Chem Int Ed Engl
Model Pd/Cu single atom alloy catalysts were prepared in nanostructured form and structurally characterized. They show an outstanding performance in dehydrogenating butanol to butanal with 100% selectivity – the property that cannot be reproduced over simplified single crystalline Pd/Cu(111) counterparts.
Fredersdorff PA, Smyczek J, Schröder C, Fröhlich P, Kohlmorgen P, Appelfeller S, Neyman K, Schauermann S.   +7 more
europepmc   +3 more sources

Insights on Potential Photoprotective Activity of Two Butylchalcone Derivatives: Synthesis, Spectroscopic Characterization and Molecular Modeling

Photonics, 2023
The development of photoprotective agents presents a growing interest due to skin disorders, e.g., cancer. In order to obtain natural-based compounds with potential photoprotective activity, we promote the synthesis and extensive characterization of a ...
Antônio S. N. Aguiar, Pablo G. M. Dias, Jaqueline E. Queiroz, Pollyana P. Firmino, Jean M. F. Custódio, Lucas D. Dias, Gilberto L. B. Aquino, Ademir J. Camargo, Hamilton B. Napolitano   +8 more
doaj   +1 more source

Exchange coupling inversion in a high-spin organic triradical molecule [PDF]

, 2016
The magnetic properties of a nanoscale system are inextricably linked to its local environment. In ad-atoms on surfaces and inorganic layered structures the exchange interactions result from the relative lattice positions, layer thicknesses and other ...
Bromley, S. T., Burzurí, E., Gaudenzi, R., Moreira, I. de P. R., Reta, D., Rovira, C., van der Zant, H. S. J., Veciana, J .   +7 more
core   +3 more sources

Microwave assisted synthesis of metallic Ru for the HOR and ORR

Materials Research Express, 2020
Metallic ruthenium electrocatalyst with activity for the hydrogen oxidation reaction and the oxygen reduction reaction has been synthesized by microwave irradiation at 180 °C in deionized water as reaction media.
M Bernal-López, A Selva-Ochoa, E Borja-Arco, L Magallón-Cacho, J Su-Gallegos   +4 more
doaj   +1 more source

Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)] [PDF]

, 2013
In this Comment, the density functional theory (DFT) calculations carried out by Diez et al. [J. Chem. Phys. 135, 034306 (2011)10.1063/1.3613624] are revised within the framework of the coupled-cluster single double triple method.
Alonso, Julio A., Franzreb, Klaus, Pis Diez, Reinaldo   +2 more
core   +1 more source

Towards the construction of an accurate kinetic energy density functional and its functional derivative through physics-informed neural networks

Journal of Physics Communications, 2023
One of the primary obstacles in the development of orbital–free density functional theory is the lack of an accurate functional for the Kohn–Sham non-interacting kinetic energy, which, in addition to its accuracy, must also render a good approximation ...
Luis Rincón, Luis E Seijas, Rafael Almeida, F Javier Torres   +3 more
doaj   +1 more source

A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction

Frontiers in Chemistry, 2022
In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic Pt13−nNin (n = 0, 3, 6, 9, 13 ...
Manoel Victor Frutuoso Barrionuevo, Manoel Victor Frutuoso Barrionuevo, Juan Andrés, Miguel Angel San-Miguel   +3 more
doaj   +1 more source