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2018

Silver(I)-Catalyzed C–X, C–C, C–N, and C–O Cross-Couplings Using Aminoquinoline Directing Group via Elusive Aryl-Ag(III) Species

Authors: Lorena Capdevila, Erik Andris, Anamarija Briš, Màrius Tarrés, Steven Roldán-Gómez, Jana Roithová, Xavi Ribas

ACS Catalysis, 2018, 8, 11, 10430-10436

DOI: 10.1021/acscatal.8b03257

Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms, Spectroscopy

Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex

Authors: Raju Dey, Janet C. Mohandas, Manoja K. Samantaray, Ali Hamieh, Santosh Kavitake, Yin Chen, Edy Abou-Hamad, Luigi Cavallo, Albert Poater, Jean-Marie Basset

Catalysts, 2018, 8, 11, 507

DOI: 10.3390/catal8110507

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

H2O2 Oxidation by FeIII–OOH Intermediates and Its Effect on Catalytic Efficiency

Authors: Juan Chen, Apparao Draksharapu, Davide Angelone, Duenpen Unjaroen, Sandeep K. Padamati, Ronald Hage, Marcel Swart, Carole Duboc, Wesley R. Browne

ACS Catalysis, 2018, 8, 10, 9665-9674

DOI: 10.1021/acscatal.8b02326

Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Well-Defined Phosphine-Free Iron-Catalyzed N-Ethylation and N-Methylation of Amines with Ethanol and Methanol

Authors: Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic Letters, 2018, 20, 19, 5985-5990

DOI: 10.1021/acs.orglett.8b02080

Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms

Trapping Iron(III)–Oxo Species at the Boundary of the “Oxo Wall”: Insights into the Nature of the Fe(III)–O Bond

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Mayank Puri, Miquel Costas, Lawrence Que, Jana Roithová

Journal of the American Chemical Society, 2018, 140, 43, 14391-14400

DOI: 10.1021/jacs.8b08950

Keywords: Chemical bonding, High-valent metal complexes, Metalloproteins, Oxidation, Reaction mechanisms

Model Macrocyclic Ligands for Proof‐of‐Concept Mechanistic Studies in Transition‐Metal Catalysis

Authors: Xavi Ribas, Marc Devillard

Chemistry – A European Journal, 2018, 24, 6, 1222-1230

DOI: 10.1002/chem.201704408

Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms

Indirect evidence for a NiIII–oxyl oxidant in the reaction of a NiII complex with peracid

Authors: Paolo Pirovano, Abigail R. Berry, Marcel Swart, Aidan R. McDonald

Dalton Transactions, 2018, 47, 1, 246-250

DOI: 10.1039/c7dt03316h

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Influence of the charge on the reactivity of azafullerenes

Authors: Yago García-Rodeja, Miquel Solà, Israel Fernández

Physical Chemistry Chemical Physics, 2018, 20, 44, 28011-28018

DOI: 10.1039/c8cp06031b

Keywords: Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Insights into mechanism and selectivity in ruthenium(ii)-catalysed ortho-arylation reactions directed by Lewis basic groups

Authors: Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, David J. Nelson

Catalysis Science & Technology, 2018, 8, 12, 3174-3182

DOI: 10.1039/c8cy00592c

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Current Mechanistic Understanding of Cobalt-Catalyzed C–H Functionalization

Authors: Oriol Planas, Paula G. Chirila, Christopher J. Whiteoak, Xavi Ribas

Advances in Organometallic Chemistry, 2018, 209-282

DOI: 10.1016/bs.adomc.2018.02.002

Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms, Sustainable catalysis

Mechanistic insights into the SN2-type reactivity of aryl-Co(iii) masked-carbenes for C–C bond forming transformations

Authors: O. Planas, S. Roldán-Gómez, V. Martin-Diaconescu, J. M. Luis, A. Company, X. Ribas

Chemical Science, 2018, 9, 26, 5736-5746

DOI: 10.1039/c8sc00851e

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy

Au(i)-Catalyzed hydroarylation of alkenes with N,N-dialkylanilines: a dual gold catalysis concept

Authors: Ibrahim Abdellah, Albert Poater, Jean-François Lohier, Annie-Claude Gaumont

Catalysis Science & Technology, 2018, 8, 24, 6486-6492

DOI: 10.1039/c8cy01309h

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Theoretical study of non-Hammettvs.Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines

Authors: Xing-Liang Peng, Annapaola Migani, Quan-Song Li, Ze-Sheng Li, Lluís Blancafort

Physical Chemistry Chemical Physics, 2018, 20, 2, 1181-1188

DOI: 10.1039/c7cp07281c

Keywords: Computational chemistry, Excited states, Light-driven synthesis, Reaction mechanisms, Real-space analysis

Enantioselective aliphatic C–H bond oxidation catalyzed by bioinspired complexes

Authors: Michela Milan, Massimo Bietti, Miquel Costas

Chemical Communications, 2018, 54, 69, 9559-9570

DOI: 10.1039/c8cc03165g

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable catalysis

2017

What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions?

Authors: Annapaola Migani, Lluís Blancafort

Journal of the American Chemical Society, 2017, 139, 34, 11845-11856

DOI: 10.1021/jacs.7b05121

Keywords: Computational chemistry, Excited states, Light-driven synthesis, Photocatalysis, Reaction mechanisms

The Fundamental Noninnocent Role of Water for the Hydrogenation of Nitrous Oxide by PNP Pincer Ru-based Catalysts

Authors: Jesús A. Luque-Urrutia, Albert Poater

Inorganic Chemistry, 2017, 56, 23, 14383-14387

DOI: 10.1021/acs.inorgchem.7b02630

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand

Authors: Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

ACS Catalysis, 2017, 7, 12, 8176-8183

DOI: 10.1021/acscatal.7b02737

Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Cycloaddition of CO2 to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights

Authors: Sunatda Arayachukiat, Prapussorn Yingcharoen, Sai V.C. Vummaleti, Luigi Cavallo, Albert Poater, Valerio D’Elia

Molecular Catalysis, 2017, 443, 280-285

DOI: 10.1016/j.mcat.2017.10.023

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

A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocyclic Ligand

Authors: Inés Monte Pérez, Xenia Engelmann, Yong‐Min Lee, Mi Yoo, Elumalai Kumaran, Erik R. Farquhar, Eckhard Bill, Jason England, Wonwoo Nam, Marcel Swart, Kallol Ray

Angewandte Chemie International Edition, 2017, 56, 46, 14384-14388

DOI: 10.1002/anie.201707872

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Ruthenium-catalysed decomposition of formic acid: Fuel cell and catalytic applications

Authors: Lorenzo Piola, José A. Fernández-Salas, Fady Nahra, Albert Poater, Luigi Cavallo, Steven P. Nolan

Molecular Catalysis, 2017, 440, 184-189

DOI: 10.1016/j.mcat.2017.06.021

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

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