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Results: 16

Lorena Capdevila, Tjark H. Meyer, Steven Roldán-Gómez, Josep M. Luis, Lutz Ackermann, Xavi Ribas
Chemo-Divergent Nickel(0)-Catalyzed Arene C–F Activation with Alkynes: Unprecedented C-F/C-H Double-Insertion
ACS Catal., 2019, 9, 11074−11081
DOI: 10.1021/acscatal.9b03620
OpenAccess: –
Keywords: Catalysis, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Judit Masdemont, Jesús A. Luque-Urrutia, Martí Gimferrer, David Milstein, Albert Poater
Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H₂ by a Pincer Manganese Catalyst
ACS Catal., 2019, 9, 1662-1669
DOI: 10.1021/acscatal.8b04175
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Prapussorn Yingcharoen, Chutima Kongtes, Sunatda Arayachukiat, Kittipong Suvarnapunya, Sai V. C. Vummaleti, Sippakorn Wannakao, Luigi Cavallo, Albert Poater, Valerio D’Elia
Assessing the pKa -Dependent Activity of Hydroxyl Hydrogen Bond Donors in the Organocatalyzed Cycloaddition of Carbon Dioxide to Epoxides: Experimental and Theoretical Study
Adv. Synth. Catal. , 2019, 361, 366-373
DOI: 10.1002/adsc.201801093
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Alberto Hernán-Gómez, Mònica Rodríguez, Teodor Parella, Miquel Costas
Electrophilic Iron Catalyst Paired with a Lithium Cation Enables Selective Functionalization of Non-Activated Aliphatic C−H Bonds via Metallocarbene Intermediates
Angew. Chem. Int. Ed., 2019, 58, 13904-13911
DOI: 10.1002/anie.201905986
OpenAccess: Link
Keywords: Catalysis, Organometallics

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
OpenAccess: –
Keywords: Computational chemistry, Organometallics, Reaction mechanisms

Sevda Dehghani, Samahe Sadjadi, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Study of the effect of the ligand structure on the catalytic activity of Pd@ ligand decorated halloysite: Combination of experimental and computational studies
Appl Organometal Chem, 2019, 33, e4891-
DOI: 10.1002/aoc.4891
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Supramolecular chemistry, Sustainable Catalysis

Dariusz W. Szczepanik, Miquel Solà
Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?
ChemistryOpen, 2019, 8, 219-227
DOI: 10.1002/open.201900014
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Organometallics

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
OpenAccess: –
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
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Craig J. Richmond, Sílvia Escayola, Albert Poater
Axial Ligand Effects of Ru-BDA Complexes in the O-O Bond Formation via the I2M Bimolecular Mechanism in Water Oxidation Catalysis
Eur. J. Inorg. Chem., 2019, 2019, 2101-2108
DOI: 10.1002/ejic.201801450
OpenAccess: –
Keywords: Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms, Sustainable Catalysis