Results: 50
Gerard Pareras, Davide Tiana, Albert Poater
MOF Encapsulation of Ru Olefin Metathesis Catalysts to Block Catalyst Decomposition
Catalysts, 2020, 10, 687-
DOI: 10.3390/catal10060687Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Supramolecular chemistry
Walid Al Maksoud, Aya Saidi, ManojaK. Samantaray, Edy Abou-Hamad, Albert Poater, Samy Ould-Chikh, Xianrong Guo, Erjia Guan, Tao Ma, Bruce C. Gates, Jean-Marie Basset
Docking of tetra-methyl zirconium to the surface of silica: a well-defined pre-catalyst for conversion of CO2 to cyclic carbonates
Chem. Commun., 2020, 56, 3528-3531
DOI: 10.1039/C9CC07383CKeywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Dymytrii Listunov, Ole Hammerich, Irving Caballero-Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José-Luis Maldonado, Gabriel Ramos-Ortiz, MogensBrøndsted Nielsen, Valérie Maraval, Remi Chauvin
Core carbo-mer of an extended tetrathiafulvalene: redox-controlled reversible conversion to a carbo-benzenic dication
Chem. Eur. J., 2020, 26, 10707-10711
DOI: 10.1002/chem.202001700Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states
Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Solà
Probing the origin of adaptive aromaticity in 16‐valence‐electron metallapentalenes
Chem. Eur. J., 2020, 26, 12964-12971
DOI: 10.1002/chem.202001830Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization, Excited states
Pau Besalú-Sala, Josep M. Luis, Miquel Solà
Bingel‐Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerene M@C60 (M = Ø, Li+, Na+, K+, Mg+2, Ca+2, and Cl‐)
Chem. Eur. J., 2020, 26, 14481-14487
DOI: 10.1002/chem.202003208Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms
Pascal Vermeeren, Thomas Hansen, Paul Jansen, Marcel Swart, Trevor A. Hamlin, F. Matthias Bickelhaupt
A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition
Chem. Eur. J., 2020, 26, 15538-15548
DOI: 10.1002/chem.202003831Keywords: Computational chemistry, Density Functional Theory, Reaction mechanisms
Abril Castro, Adrian Romero-Rivera, Sílvia Osuna, K. N. Houk, Marcel Swart
Computatuonal NMR spectra of o-benzyne and stable guests and their hemicarceplexes
Chem. Eur. J., 2020, 26, 2626-2634
DOI: 10.1002/chem.201904756Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry
Jian Yang, Verònica Postils, Michael I. Lipschutz, Meg Fasulo, Christophe Raynaud, Eric Clot, Odile Eisenstein, T. Don Tilley
Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates
Chem. Sci., 2020, 11, 5043-5051
DOI: 10.1039/d0sc00997kKeywords: Computational chemistry
Melody Chu, Oriol Planas, Anna Company, Xavi Ribas, Alex Hamilton, Christopher J. Whiteoak
Unravelling the Mechanism of Cobalt-Catalysed Remote C-H Nitration of 8-Aminoquinolinamides and Expansion of Substrate Scope Towards 1-naphthylpicolinamide
Chem. Sci., 2020, 11, 534-542
DOI: 10.1039/C9SC05076KKeywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms
Aya Saidi, ManojaK. Samantaray, Albert Poater, Mykyta Tretiakov, Luigi Cavallo, Jean-Marie Basset
Metathesis of Classical and Functionalized Olefins Catalyzed by Silica‐Supported Single‐Site Well‐Defined W and Mo Pre‐catalysts
ChemCatChem, 2020, 12, 6067-6075
DOI: 10.1002/cctc.202000897Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms