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Results: 232

Aishabibi Kassymbek, Sergei F. Vyboishchikov, Bulat M. Gabidullin, Denis Spasyuk, Melanie Pilkington, Georgii I. Nikonov
Sequential Oxidation and C−H Bond Activation at a Gallium(I) Center
Angew. Chem. Int. Ed., 2019, 58, 18102-18107
DOI: 10.1002/anie.201913028
Keywords: Computational chemistry, Organometallics, Reaction mechanisms

Erik Andris, Rafael Navratil, Juraj Jasik, Martin Srnec, Monica Rodriguez, Miquel Costas, Jana Roithová
M-O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)-Oxyl and Cobalt(III)-Oxo Complexes
Angew. Chem. Int. Ed., 2019, 58, 9619-9624
DOI: 10.1002/anie.201904546
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Ounjit Sodpiban, Silvano Del Gobbo, Samir Barman, Vatcharaporn Aomchad, Pinit Kidkhunthod, Samy Ould-Chikh, Albert Poater, Valerio D’Elia, Jean-Marie Basset
Synthesis of well-defined yttrium-based Lewis acids by capturing a reaction intermediate and catalytic application for cycloaddition of CO2 to epoxides under atmospheric pressure
Catal. Sci. Technol. , 2019, 9, 6152-6165
DOI: 10.1039/C9CY01642B
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Jaume Garcia-Amorós, Benjamin Maerz, Marta Reig, Alba Cuadrado, Lluís Blancafort, Elena Samoylova, Dolores Velasco
Picosecond Switchable Azo Dyes
Chem. Eur. J., 2019, 25, 7726-7732
DOI: 10.1002/chem.201900796
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

Sofia M. Smith, Oriol Planas, Laura Gómez, Nigam P. Rath, Xavi Ribas, Liviu M. Mirica
Aerobic C–C and C–O bond formation reactions mediated by high-valent nickel species
Chem. Sci., 2019, 10, 10366-10372
DOI: 10.1039/c9sc03758f
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Computational chemistry

Gerard Sabenya, Ilaria Gamba, Laura Gómez, Martin Clémancey, Jonathan R. Frisch, EricJ. Klinker, Geneviève Blondin, Stéphane Torelli, Lawrence Que, Vlad Martin-Diaconescu, Jean-Marc Latour, Julio Lloret-Fillol, Miquel Costas
Octahedral iron(iv )–tosylimido complexes exhibiting single electron-oxidation reactivity
Chem. Sci., 2019, 10, 9513-9529
DOI: 10.1039/C9SC02526J
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Wei-Lu Ding, Xing-Liang Peng, Gang-Long Cui, Ze-Sheng Li, Lluís Blancafort, Quan-Song Li
Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior
ChemPhotoChem, 2019, 3, 814-824
DOI: 10.1002/cptc.201900112
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

Yannick D. Bidal, CésarA. Urbina-Blanco, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts
Dalton Trans., 2019, 48, 11326-11337
DOI: 10.1039/C9DT01811E
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Luis Miguel Azofra, Albert Poater
Diastereoselective diazenyl formation: the key for manganese-catalysed alcohol conversion into (E )-alkenes
Dalton Trans., 2019, 48, 14122-14127
DOI: 10.1039/C9DT03379C
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Farhan A. Pasha, Albert Poater, Sai V. C. Vummaleti, Theodorus de Bruin, Jean M. Basset, Luigi Cavallo
Revisiting O-O Bond Formation through Outer-Sphere Water Molecules versus Bimolecular Mechanisms in Water-Oxidation Catalysis (WOC) by Cp*Ir Based Complexes
Eur. J. Inorg. Chem., 2019, 2019, 2093-2100
DOI: 10.1002/ejic.201800500
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms