Publications

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Results: 73

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

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
Keywords: Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms, Sustainable Catalysis

Jesús Antonio Luque-Urrutia, Miquel Solà, David Milstein, Albert Poater
Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols
J. Am. Chem. Soc., 2019, 141, 2398-2403
DOI: 10.1021/jacs.8b11308
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Alexis Lator, Quentin Gaignard Gaillard, Delphine S. Mérel, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Room-Temperature Chemoselective Reductive Alkylation of Amines Catalyzed by a Well-Defined Iron(II) Complex Using Hydrogen
J. Org. Chem., 2019, 84, 6813-6829
DOI: 10.1021/acs.joc.9b00581
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Martí Gimferrer, Pedro Salvador, Albert Poater
Computational Monitoring of Oxidation States in Olefin Metathesis
Organometallics, 2019, 38, 4585-4592
DOI: 10.1021/acs.organomet.9b00591
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo
Quantifying electronic similarities between NHC–gold(i ) complexes and their isolobal imidazolium precursors
Phys. Chem. Chem. Phys., 2019, 21, 15615-15622
DOI: 10.1039/c9cp02844g
Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

Maria Voccia, Steven P. Nolan, Luigi Cavallo, Albert Poater
The activity of indenylidene derivatives in olefin metathesis catalysts
Beilstein J. Org. Chem., 2018, 14, 2956-2963
DOI: 10.3762/bjoc.14.275
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, David J. Nelson
Insights into mechanism and selectivity in ruthenium(ii )-catalysedortho -arylation reactions directed by Lewis basic groups
Catal. Sci. Technol., 2018, 8, 3174-3182
DOI: 10.1039/c8cy00592c
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Oscar F. González-Belman, J. Oscar C. Jiménez-Halla, Fady Nahra, Catherine S. J. Cazin, Albert Poater
The role of the metal in the dual-metal catalysed hydrophenoxylation of diphenylacetylene
Catal. Sci. Technol., 2018, 8, 3638-3648
DOI: 10.1039/c8cy00510a
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Ibrahim Abdellah, Albert Poater, Jean-François Lohier, Annie-Claude Gaumont
Au(i )-Catalyzed hydroarylation of alkenes withN ,N -dialkylanilines: a dual gold catalysis concept
Catal. Sci. Technol., 2018, 8, 6486-6492
DOI: 10.1039/c8cy01309h
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms