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Results: 46

Michela Milan, Michela Salamone, Miquel Costas, Massimo Bietti
The Quest for Selectivity in Hydrogen Atom Transfer Based Aliphatic C–H Bond Oxygenation
Acc. Chem. Res., 2018, 51, 1984-1995
DOI: 10.1021/acs.accounts.8b00231
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Lorena Capdevila, Erik Andris, Anamarija Briš, Màrius Tarrés, Steven Roldán-Gómez, Jana Roithová, Xavi Ribas
Silver(I)-Catalyzed C-X, C-C, C-N, and C-O Cross-Couplings Using Aminoquinoline Directing Group via Elusive Aryl-Ag(III) Species
ACS Catal., 2018, 8, 10430-10436
DOI: 10.1021/acscatal.8b03257
Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms, Spectroscopy

Maria Letizia Merlini, George J. P. Britovsek, Marcel Swart and Paola Belanzoni
Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism
ACS Catal., 2018, 8, 2944-2958
DOI: 10.1021/acscatal.7b03559
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Reaction mechanisms

Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M.Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis
Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization
ACS Catal., 2018, 8, 4313-4322
DOI: 10.1021/acscatal.7b03935
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Juan Chen, Apparao Draksharapu, Davide Angelone, Duenpen Unjaroen, SandeepK. Padamati, Ronald Hage, Marcel Swart, Carole Duboc, WesleyR. Browne
H2O2 Oxidation by FeIII-OOH Intermediates and its Impact on Catalytic Efficiency
ACS Catal., 2018, 8, 9665–9674
DOI: 10.1021/acscatal.8b02326
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Margarida Borrell, Miquel Costas
Greening Oxidation Catalysis: Iron Catalyzed Alkenesyn -Dihydroxylation with Aqueous Hydrogen Peroxide in Green Solvents
ACS Sustainable Chem. Eng., 2018, 6, 8410-8416
DOI: 10.1021/acssuschemeng.8b00542
Keywords: Catalysis, Oxidation, Reaction mechanisms, Sustainable Catalysis

Prapussorn Yingcharoen, Chutima Kongtes, Sunatda Arayachukiat, Kittipong Suvarnapunya, SaiV.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. , 2018, [], ASAP-
DOI: 10.1002/adsc.201801093
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

LuisMiguel Azofra, Natalia Morlanés, Albert Poater, ManojaK. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean-Marie Basset
Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2 -into-NH3
Angew. Chem. Int. Ed.
, 2018, 57, 15812-15816

DOI: 10.1002/anie.201810409
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

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, DavidJ. 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

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