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Results: 10

Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand
ACS Catal, 2017, 7, 8176–8183
DOI: 10.1021/acscatal.7b02737
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Teresa Corona, Anna Company
Especies metal-imido de alta valencia con metales tardíosde la primera serie de transición
An. Quim., 2017, 113, 162-169
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Keywords: Spectroscopy, High-valent metal complexes, Catalysis, Chemical bonding, Reaction mechanisms

Kallol Ray, Marcel Swart, Wonwoo Nam, Jason England, Eckhard Bill, Erik R. Farquhar, Mi Yoo, Kumaran Elumalai, Yong-Min Lee, Xenia Engelmann, Inés Monte Pérez
A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand
Angew. Chem. Int. Ed., 2017, 56, 14384–14388
DOI: 10.1002/anie.201707872
Keywords: Catalysis, High-valent metal complexes, Reaction mechanisms, Computational chemistry, Density Functional Theory

Giorgio Capocasa, Giorgio Olivo, Alessia Barbieri, Osvaldo Lanzalunga, Stefano Di Stefano
Direct hydroxylation of benzene and aromatics with H2 O2 catalyzed by a self-assembled iron complex: evidence for a metal-based mechanism
Catal. Sci. Technol., 2017, 7, 5677-5686
DOI: 10.1039/C7CY01895A
Keywords: Catalysis, Oxidation, Reaction mechanisms, Sustainable Catalysis

Teresa Corona, Sandeep K. Padamati, Ferran Acuña-Parés, Carole Duboc, Wesley R. Browneb, Anna Company
Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from CoII and O2
Chem. Commun., 2017, 53, 11782-11785
DOI: 10.1039/C7CC05904C
Keywords: High-valent metal complexes, Oxidation, Spectroscopy, Density Functional Theory, Reaction mechanisms

Jesús Antonio Luque-Urrutia, Albert Poater
The Fundamental Noninnocent Role of Water for the Hydrogenation of Nitrous Oxide by PNP Pincer Ru-based Catalysts
Inorg. Chem., 2017, 56, 14383–14387
DOI: 10.1021/acs.inorgchem.7b02630
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Annapaola Migani, Lluís Blancafort
What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions?
J. Am. Chem. Soc., 2017, 139, 11845–11856
DOI: 10.1021/jacs.7b05121
Keywords: Computational chemistry, Excited states, Photocatalysis, Light-driven synthesis, Reaction mechanisms

Lorenzo Piola, José A. Fernández-Salas, Fady Nahra, Albert Poater, Luigi Cavallo, Steven P. Nolan
Ruthenium-catalysed decomposition of formic acid: Fuel cell and catalytic applications
Molecular Catalysis, 2017, 440, 184-189
DOI: 10.1016/j.mcat.2017.06.021
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sunatda Arayachukiat, Prapussorn Yingcharoen, Sai V. C. Vummaleti, Luigi Cavallo, Albert Poater, Valerio D’Elia
Cycloaddition of CO2 to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights
Molecular Catalysis, 2017, 443, 280-285
DOI: 10.1016/j.mcat.2017.10.023
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Eila Serrano-Hervás, Marc Garcia-Borràs, Sílvia Osuna
Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium
Org. Biomol. Chem., 2017, 15, 8827-8835
DOI: 10.1039/C7OB01847A
Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

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